2-(2,3-dimethoxyphenyl)-2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}acetic acid

• ChemBase编号: 562925
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(C(N(Cc2nc(c[nH]2)C)C)C(=O)O)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(N(Cc1[nH]cc(n1)C)C)C(=O)O
• InChI: InChI=1S/C16H21N3O4/c1-10-8-17-13(18-10)9-19(2)14(16(20)21)11-6-5-7-12(22-3)15(11)23-4/h5-8,14H,9H2,1-4H3,(H,17,18)(H,20,21)
• InChIKey: DSIMTSOWKMLXFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxyphenyl)-2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}acetic acid
• IUPAC传统名: (2,3-dimethoxyphenyl)({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino})acetic acid
• 别名: (2,3-dimethoxyphenyl){methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.4813313
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.69121575
• LogD (pH = 7.4): -1.7979143
• Log P: -0.64154184
• 摩尔折射率: 84.8429 cm^3
• 极化性: 32.968143 Å^3
• 极化表面积: 87.68 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: 2.28
• LOG S: -5.55
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 7