Tìm theo
CP-271485
Các tên gọi khác (2) :
  • (6R)-4-BENZYL-6-(1-METHYL-2,2-DIOXIDO-1,3-DIHYDRO-2,1-BENZISOTHIAZOL-5-YL)MORPHOLIN-3-ONE
  • 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl) ethyl-4-(4'-ethoxy [1,1'-biphenyl]-4-yl)-4-oxobutanoic acid
Thuốc Gốc
Small Molecule
CTHH: C19H20N2O4S
PTK: 372.438
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H20N2O4S
Phân tử khối
372.438
Monoisotopic mass
372.114377828
InChI
InChI=1S/C19H20N2O4S/c1-20-17-8-7-15(9-16(17)13-26(20,23)24)18-11-21(19(22)12-25-18)10-14-5-3-2-4-6-14/h2-9,18H,10-13H2,1H3/t18-/m1/s1
InChI Key
InChIKey=CIUMOGWIMXNXSQ-GOSISDBHSA-N
IUPAC Name
5-[(2S)-4-benzyl-5-oxomorpholin-2-yl]-1-methyl-1,3-dihydro-2$l^{6},1-benzothiazole-2,2-dione
Traditional IUPAC Name
5-[(2S)-4-benzyl-5-oxomorpholin-2-yl]-1-methyl-3H-2$l^{6},1-benzothiazole-2,2-dione
SMILES
[H][C@@]1(CN(CC2=CC=CC=C2)C(=O)CO1)C1=CC2=C(C=C1)N(C)S(=O)(=O)C2
Độ hòa tan
8.92e-02 g/l
logP
1.08
logS
-3.6
pKa (strongest acidic)
12.86
pKa (Strongest Basic)
-4.2
PSA
66.92 Å2
Refractivity
97.9 m3·mol-1
Polarizability
38.41 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
4
H Bond Donor Count
0
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02118
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=448940
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507727
ChemSpider
http://www.chemspider.com/Chemical-Structure.395591.html
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