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

• ChemBase编号: 592285
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(C(C(=O)O)N(CCn2cncc2)C)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(N(CCn1cncc1)C)C(=O)O
• InChI: InChI=1S/C16H21N3O4/c1-18(9-10-19-8-7-17-11-19)14(16(20)21)12-5-4-6-13(22-2)15(12)23-3/h4-8,11,14H,9-10H2,1-3H3,(H,20,21)
• InChIKey: KMTUUEVVELDNKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.054736
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9123881
• LogD (pH = 7.4): -1.1533953
• Log P: -1.202835
• 摩尔折射率: 85.2975 cm^3
• 极化性: 32.965584 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -5.18
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 8