N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE
Thuốc Gốc
Small Molecule
CTHH: C23H21N3O4S
PTK: 435.496
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
435.496
Monoisotopic mass
435.125276865
InChI
InChI=1S/C23H21N3O4S/c1-3-31(27,28)18-10-11-21(29-2)20(14-18)26-23-25-15-22(30-23)17-8-6-7-16(13-17)19-9-4-5-12-24-19/h4-15H,3H2,1-2H3,(H,25,26)
InChI Key
InChIKey=HTIZPBXCJPQDEM-UHFFFAOYSA-N
IUPAC Name
N-[5-(ethanesulfonyl)-2-methoxyphenyl]-5-[3-(pyridin-2-yl)phenyl]-1,3-oxazol-2-amine
Traditional IUPAC Name
N-[5-(ethanesulfonyl)-2-methoxyphenyl]-5-[3-(pyridin-2-yl)phenyl]-1,3-oxazol-2-amine
SMILES
CCS(=O)(=O)C1=CC=C(OC)C(NC2=NC=C(O2)C2=CC=CC(=C2)C2=CC=CC=N2)=C1
Độ hòa tan
2.69e-02 g/l
logP
3.61
logS
-4.2
pKa (strongest acidic)
9.29
pKa (Strongest Basic)
4.38
PSA
94.32 Å2
Refractivity
117.48 m3·mol-1
Polarizability
45.21 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
6
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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