2-[N-methyl-1-(2,6,8-trimethylquinolin-4-yl)formamido]-2-(pyridin-3-yl)acetic acid

• ChemBase编号: 696560
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: C(=O)(c1c2c(nc(c1)C)c(cc(c2)C)C)N(C(C(=O)O)c1cnccc1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N(C(c1cccnc1)C(=O)O)C
• InChI: InChI=1S/C21H21N3O3/c1-12-8-13(2)18-16(9-12)17(10-14(3)23-18)20(25)24(4)19(21(26)27)15-6-5-7-22-11-15/h5-11,19H,1-4H3,(H,26,27)
• InChIKey: GCHSFXLCSDZOLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-methyl-1-(2,6,8-trimethylquinolin-4-yl)formamido]-2-(pyridin-3-yl)acetic acid
• IUPAC传统名: [N-methyl-1-(2,6,8-trimethylquinolin-4-yl)formamido](pyridin-3-yl)acetic acid
• 别名: {methyl[(2,6,8-trimethyl-4-quinolinyl)carbonyl]amino}(3-pyridinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.2148702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1060984
• LogD (pH = 7.4): -0.42907697
• Log P: 1.6637346
• 摩尔折射率: 101.8106 cm^3
• 极化性: 39.792606 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4