3-{[1-(4-methanesulfonylphenyl)propyl]carbamoyl}-5-methoxybenzoic acid

• ChemBase编号: 546347
• 分子式: C19H21NO6S
• 平均质量: 391.43814
• 单一同位素质量: 391.1089584
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)c2cc(C(=O)O)cc(c2)OC)CC)cc1)C
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)NC(c1ccc(cc1)S(=O)(=O)C)CC
• InChI: InChI=1S/C19H21NO6S/c1-4-17(12-5-7-16(8-6-12)27(3,24)25)20-18(21)13-9-14(19(22)23)11-15(10-13)26-2/h5-11,17H,4H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: UOBMQVHRXSBXQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4-methanesulfonylphenyl)propyl]carbamoyl}-5-methoxybenzoic acid
• IUPAC传统名: 3-{[1-(4-methanesulfonylphenyl)propyl]carbamoyl}-5-methoxybenzoic acid
• 别名: 3-methoxy-5-[({1-[4-(methylsulfonyl)phenyl]propyl}amino)carbonyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6469734
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.20132034
• LogD (pH = 7.4): -1.2747157
• Log P: 2.051353
• 摩尔折射率: 101.3115 cm^3
• 极化性: 39.16091 Å^3
• 极化表面积: 109.77 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: 1.9
• LOG S: -3.68
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 7