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

• ChemBase编号: 554193
• 分子式: C18H19NO7S
• 平均质量: 393.41096
• 单一同位素质量: 393.08822295
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2cc3c(OCCO3)cc2)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1ccc2c(c1)OCCO2)C(=O)O
• InChI: InChI=1S/C18H19NO7S/c1-24-5-4-19-27(22,23)15-9-13(8-14(10-15)18(20)21)12-2-3-16-17(11-12)26-7-6-25-16/h2-3,8-11,19H,4-7H2,1H3,(H,20,21)
• InChIKey: ZNKNANGSLCLDCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{[(2-methoxyethyl)amino]sulfonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6679165
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.25588855
• LogD (pH = 7.4): -1.7449255
• Log P: 1.573918
• 摩尔折射率: 97.5059 cm^3
• 极化性: 39.44811 Å^3
• 极化表面积: 111.16 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: 7
• 质子供体: 2
• Log P: 2.42
• LOG S: -4.13
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 6