3-methoxy-5-[methyl(1-methylpyrrolidin-3-yl)carbamoyl]benzoic acid

• ChemBase编号: 764378
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: C(=O)(c1cc(C(=O)O)cc(c1)OC)N(C1CN(CC1)C)C
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)N(C1CCN(C1)C)C
• InChI: InChI=1S/C15H20N2O4/c1-16-5-4-12(9-16)17(2)14(18)10-6-11(15(19)20)8-13(7-10)21-3/h6-8,12H,4-5,9H2,1-3H3,(H,19,20)
• InChIKey: PXMAHLNFEVSRGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-5-[methyl(1-methylpyrrolidin-3-yl)carbamoyl]benzoic acid
• IUPAC传统名: 3-methoxy-5-[methyl(1-methylpyrrolidin-3-yl)carbamoyl]benzoic acid
• 别名: 3-methoxy-5-{[methyl(1-methylpyrrolidin-3-yl)amino]carbonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.541284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9907577
• LogD (pH = 7.4): -2.0420296
• Log P: -1.9897195
• 摩尔折射率: 79.2349 cm^3
• 极化性: 29.889742 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.5
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4