3-{[(4,6-dimethylpyridin-2-yl)methyl](methyl)carbamoyl}-5-methoxybenzoic acid

• ChemBase编号: 739345
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: C(=O)(c1cc(C(=O)O)cc(c1)OC)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)N(Cc1cc(C)cc(n1)C)C
• InChI: InChI=1S/C18H20N2O4/c1-11-5-12(2)19-15(6-11)10-20(3)17(21)13-7-14(18(22)23)9-16(8-13)24-4/h5-9H,10H2,1-4H3,(H,22,23)
• InChIKey: ZNOKIOPLBAJMRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4,6-dimethylpyridin-2-yl)methyl](methyl)carbamoyl}-5-methoxybenzoic acid
• IUPAC传统名: 3-{[(4,6-dimethylpyridin-2-yl)methyl](methyl)carbamoyl}-5-methoxybenzoic acid
• 别名: 3-{[[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino]carbonyl}-5-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.641388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.012225127
• LogD (pH = 7.4): -1.2324682
• Log P: 0.15682392
• 摩尔折射率: 90.2154 cm^3
• 极化性: 33.931892 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.32
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5