2-[3-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)benzamido]benzoic acid

• ChemBase编号: 5331
• 分子式: C23H20N2O5S
• 平均质量: 436.4803
• 单一同位素质量: 436.10929275
• SMILES: N1(S(=O)(=O)c2cc(C(=O)Nc3c(cccc3)C(=O)O)ccc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCc2c(C1)cccc2)Nc1ccccc1C(=O)O
• 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)
• InChIKey: GYILVHHTCYNIOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)benzamido]benzoic acid
• IUPAC传统名: 2-[3-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)benzamido]benzoic acid
• 别名: 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid

登记号

• PubChem SID: 160968760; 99444162
• PubChem CID: 24941254

理论计算性质

JChem

• Acid pKa: 3.551387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2482378
• LogD (pH = 7.4): 0.83105
• Log P: 4.190458
• 摩尔折射率: 118.7212 cm^3
• 极化性: 44.939217 Å^3
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.23
• LOG S: -4.8
• 溶解度: 6.91e-03 g/l

详细说明

DrugBank - DB07691

Drug information: experimental