2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid
Thuốc Gốc
Small Molecule
CTHH: C23H20N2O5S
PTK: 436.48
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
436.48
Monoisotopic mass
436.10929245
InChI
InChI=1S/C23H20N2O5S/c26-22(24-21-11-4-3-10-20(21)23(27)28)17-8-5-9-19(14-17)31(29,30)25-13-12-16-6-1-2-7-18(16)15-25/h1-11,14H,12-13,15H2,(H,24,26)(H,27,28)
InChI Key
InChIKey=GYILVHHTCYNIOS-UHFFFAOYSA-N
IUPAC Name
2-{[3-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)benzene]amido}benzoic acid
Traditional IUPAC Name
2-[3-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)benzamido]benzoic acid
SMILES
OC(=O)C1=C(NC(=O)C2=CC=CC(=C2)S(=O)(=O)N2CCC3=CC=CC=C3C2)C=CC=C1
Độ hòa tan
6.91e-03 g/l
logP
4.19
logS
-4.8
pKa (strongest acidic)
3.55
pKa (Strongest Basic)
-4.1
PSA
103.78 Å2
Refractivity
118.72 m3·mol-1
Polarizability
44.6 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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