2-(2,3-dimethoxy-5-methylphenyl)-2-{methyl[(3-methylpyridin-4-yl)methyl]amino}acetic acid

• ChemBase编号: 767812
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(C(N(Cc2c(cncc2)C)C)C(=O)O)c(c(cc(c1)C)OC)OC
• Canonical SMILES: COc1cc(C)cc(c1OC)C(N(Cc1ccncc1C)C)C(=O)O
• InChI: InChI=1S/C19H24N2O4/c1-12-8-15(18(25-5)16(9-12)24-4)17(19(22)23)21(3)11-14-6-7-20-10-13(14)2/h6-10,17H,11H2,1-5H3,(H,22,23)
• InChIKey: DDKDFFXJQIIHTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxy-5-methylphenyl)-2-{methyl[(3-methylpyridin-4-yl)methyl]amino}acetic acid
• IUPAC传统名: (2,3-dimethoxy-5-methylphenyl)({methyl[(3-methylpyridin-4-yl)methyl]amino})acetic acid
• 别名: (2,3-dimethoxy-5-methylphenyl){methyl[(3-methylpyridin-4-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 1.1192493
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.05296704
• LogD (pH = 7.4): 0.04073277
• Log P: 0.088469885
• 摩尔折射率: 95.8951 cm^3
• 极化性: 36.98957 Å^3
• 极化表面积: 71.89 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: 1
• Log P: 3.12
• LOG S: -5.15
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7