2-(4-methoxy-3-methylphenyl)-2-{methyl[2-(pyridin-2-yl)ethyl]amino}acetic acid

• ChemBase编号: 633607
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(C(C(=O)O)N(CCc2ncccc2)C)cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(N(CCc1ccccn1)C)C(=O)O
• InChI: InChI=1S/C18H22N2O3/c1-13-12-14(7-8-16(13)23-3)17(18(21)22)20(2)11-9-15-6-4-5-10-19-15/h4-8,10,12,17H,9,11H2,1-3H3,(H,21,22)
• InChIKey: ATKLAPMZVHGXTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3-methylphenyl)-2-{methyl[2-(pyridin-2-yl)ethyl]amino}acetic acid
• IUPAC传统名: (4-methoxy-3-methylphenyl)({methyl[2-(pyridin-2-yl)ethyl]amino})acetic acid
• 别名: (4-methoxy-3-methylphenyl)[methyl(2-pyridin-2-ylethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2719052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04562276
• LogD (pH = 7.4): 0.05247514
• Log P: 0.05399744
• 摩尔折射率: 88.5679 cm^3
• 极化性: 34.468197 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.67
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7