3-(isoquinolin-5-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase编号: 673494
• 分子式: C19H18N2O5S
• 平均质量: 386.42162
• 单一同位素质量: 386.09364269
• SMILES: S(=O)(=O)(c1cc(c2c3c(cncc3)ccc2)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1cccc2c1ccnc2)C(=O)O
• InChI: InChI=1S/C19H18N2O5S/c1-26-8-7-21-27(24,25)16-10-14(9-15(11-16)19(22)23)17-4-2-3-13-12-20-6-5-18(13)17/h2-6,9-12,21H,7-8H2,1H3,(H,22,23)
• InChIKey: GSAMJDQOTMKPKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(isoquinolin-5-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(isoquinolin-5-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• 别名: 3-isoquinolin-5-yl-5-{[(2-methoxyethyl)amino]sulfonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6418142
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.21344289
• LogD (pH = 7.4): -1.3433276
• Log P: 0.8402553
• 摩尔折射率: 100.8418 cm^3
• 极化性: 41.69112 Å^3
• 极化表面积: 105.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.36
• 极化表面积: 105.59 Å^2
• 可自由旋转的化学键: 6