2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHAL
Thuốc Gốc
Small Molecule
CTHH: C22H25FN2O4S
PTK: 432.508
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
432.508
Monoisotopic mass
432.151906193
InChI
InChI=1S/C22H25FN2O4S/c1-25(2)13-5-7-16-14-17(23)10-12-20(16)30(28,29)24-19-11-9-15-6-3-4-8-18(15)21(19)22(26)27/h5,7,9-12,14,24H,3-4,6,8,13H2,1-2H3,(H,26,27)/b7-5-
InChI Key
InChIKey=CTZLIARLNXSXGL-ALCCZGGFSA-N
IUPAC Name
2-({2-[(1Z)-3-(dimethylamino)prop-1-en-1-yl]-4-fluorobenzene}sulfonamido)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
Traditional IUPAC Name
2-{2-[(1Z)-3-(dimethylamino)prop-1-en-1-yl]-4-fluorobenzenesulfonamido}-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILES
CN(C)C\C=C/C1=CC(F)=CC=C1S(=O)(=O)NC1=CC=C2CCCCC2=C1C(O)=O
Độ hòa tan
4.56e-03 g/l
logP
1.54
logS
-5
pKa (strongest acidic)
4.07
pKa (Strongest Basic)
8.67
PSA
86.71 Å2
Refractivity
116.71 m3·mol-1
Polarizability
45.11 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
3
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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