3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase编号: 721754
• 分子式: C18H19NO6S
• 平均质量: 377.41156
• 单一同位素质量: 377.09330833
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2cc3c(OCCO3)cc2)c1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)C(=O)O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H19NO6S/c1-11(2)19-26(22,23)15-8-13(7-14(9-15)18(20)21)12-3-4-16-17(10-12)25-6-5-24-16/h3-4,7-11,19H,5-6H2,1-2H3,(H,20,21)
• InChIKey: MZLZZTIOPQFFKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(isopropylsulfamoyl)benzoic acid
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(isopropylamino)sulfonyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.667865
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5644201
• LogD (pH = 7.4): -0.9245891
• Log P: 2.3942764
• 摩尔折射率: 95.6298 cm^3
• 极化性: 38.726322 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.75
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 4