3-(2,3-dihydro-1-benzofuran-7-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase编号: 691467
• 分子式: C18H19NO6S
• 平均质量: 377.41156
• 单一同位素质量: 377.09330833
• SMILES: S(=O)(=O)(c1cc(c2c3OCCc3ccc2)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1cccc2c1OCC2)C(=O)O
• InChI: InChI=1S/C18H19NO6S/c1-24-8-6-19-26(22,23)15-10-13(9-14(11-15)18(20)21)16-4-2-3-12-5-7-25-17(12)16/h2-4,9-11,19H,5-8H2,1H3,(H,20,21)
• InChIKey: FGVPGAANKPJONO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1-benzofuran-7-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(2,3-dihydro-1-benzofuran-7-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• 别名: 3-(2,3-dihydro-1-benzofuran-7-yl)-5-{[(2-methoxyethyl)amino]sulfonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6567802
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.10244084
• LogD (pH = 7.4): -1.3801434
• Log P: 1.9430027
• 摩尔折射率: 96.3213 cm^3
• 极化性: 38.66866 Å^3
• 极化表面积: 101.93 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: 2.67
• LOG S: -4.23
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6