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

• ChemBase编号: 635049
• 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(Cc1ncccc1C)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN(Cc1ncccc1C)C
• InChI: InChI=1S/C18H22N2O4/c1-12-6-5-7-19-16(12)11-20(2)10-15-14(18(21)22)8-13(23-3)9-17(15)24-4/h5-9H,10-11H2,1-4H3,(H,21,22)
• InChIKey: VIKPUTCFDDASAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.55

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.0163836
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.26722085
• LogD (pH = 7.4): -0.83451587
• Log P: -0.25206998
• 摩尔折射率: 91.758 cm^3
• 极化性: 35.20031 Å^3
• 极化表面积: 71.89 Å^2