3-(2,3-dimethoxy-5-methylphenyl)-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase编号: 496173
• 分子式: C20H23NO7S
• 平均质量: 421.46412
• 单一同位素质量: 421.11952308
• SMILES: S(=O)(=O)(c1cc(c2c(c(cc(c2)C)OC)OC)cc(C(=O)O)c1)N1CCOCC1
• Canonical SMILES: COc1cc(C)cc(c1OC)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C20H23NO7S/c1-13-8-17(19(27-3)18(9-13)26-2)14-10-15(20(22)23)12-16(11-14)29(24,25)21-4-6-28-7-5-21/h8-12H,4-7H2,1-3H3,(H,22,23)
• InChIKey: TYJNEAWPKIYHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dimethoxy-5-methylphenyl)-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC传统名: 3-(2,3-dimethoxy-5-methylphenyl)-5-(morpholine-4-sulfonyl)benzoic acid
• 别名: 2',3'-dimethoxy-5'-methyl-5-(morpholin-4-ylsulfonyl)biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6545227
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.46828207
• LogD (pH = 7.4): -1.0122114
• Log P: 2.3110154
• 摩尔折射率: 107.4438 cm^3
• 极化性: 43.044918 Å^3
• 极化表面积: 102.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.73
• 极化表面积: 102.37 Å^2
• 可自由旋转的化学键: 5