3-(cyclopropylsulfamoyl)-5-(2,3-dihydro-1-benzofuran-7-yl)benzoic acid

• ChemBase编号: 469520
• 分子式: C18H17NO5S
• 平均质量: 359.39628
• 单一同位素质量: 359.08274365
• SMILES: S(=O)(=O)(c1cc(c2c3OCCc3ccc2)cc(C(=O)O)c1)NC1CC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NC1CC1)c1cccc2c1OCC2
• InChI: InChI=1S/C18H17NO5S/c20-18(21)13-8-12(16-3-1-2-11-6-7-24-17(11)16)9-15(10-13)25(22,23)19-14-4-5-14/h1-3,8-10,14,19H,4-7H2,(H,20,21)
• InChIKey: YPLBSQHZYKQTPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylsulfamoyl)-5-(2,3-dihydro-1-benzofuran-7-yl)benzoic acid
• IUPAC传统名: 3-(cyclopropylsulfamoyl)-5-(2,3-dihydro-1-benzofuran-7-yl)benzoic acid
• 别名: 3-[(cyclopropylamino)sulfonyl]-5-(2,3-dihydro-1-benzofuran-7-yl)benzoic acid

理论计算性质

JChem

• 摩尔折射率: 92.489 cm^3
• 极化性: 37.232986 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.6567183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.614921
• LogD (pH = 7.4): -0.8676323
• Log P: 2.4555428

Provided by Chembridge

• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.41