3,5-dimethoxy-2-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)benzoic acid

• ChemBase编号: 744346
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN(C(c1cnccc1)C)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C18H22N2O4/c1-12(13-6-5-7-19-10-13)20(2)11-16-15(18(21)22)8-14(23-3)9-17(16)24-4/h5-10,12H,11H2,1-4H3,(H,21,22)
• InChIKey: KQHZNSYDDLUGBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)benzoic acid
• 别名: 3,5-dimethoxy-2-{[methyl(1-pyridin-3-ylethyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.612888
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5419003
• LogD (pH = 7.4): -0.69837254
• Log P: -0.54410774
• 摩尔折射率: 91.6578 cm^3
• 极化性: 35.27443 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: 2.51
• LOG S: -2.45
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7