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

• ChemBase编号: 484219
• 分子式: C17H19NO6S
• 平均质量: 365.40086
• 单一同位素质量: 365.09330833
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc(OC)ccc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1cccc(c1)OC)C(=O)O
• InChI: InChI=1S/C17H19NO6S/c1-23-7-6-18-25(21,22)16-10-13(8-14(11-16)17(19)20)12-4-3-5-15(9-12)24-2/h3-5,8-11,18H,6-7H2,1-2H3,(H,19,20)
• InChIKey: XKCYNXXDIJNVQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxyethyl)sulfamoyl]-5-(3-methoxyphenyl)benzoic acid
• IUPAC传统名: 3-[(2-methoxyethyl)sulfamoyl]-5-(3-methoxyphenyl)benzoic acid
• 别名: 3'-methoxy-5-{[(2-methoxyethyl)amino]sulfonyl}biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6673257
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.07273688
• LogD (pH = 7.4): -1.415962
• Log P: 1.9031142
• 摩尔折射率: 93.0117 cm^3
• 极化性: 37.62747 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.23
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7