2-(2-{[methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}phenoxy)propanoic acid

• ChemBase编号: 691626
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1c(OC(C(=O)O)C)cccc1)C
• Canonical SMILES: CN(Cc1c(C)nc2n1cccc2)Cc1ccccc1OC(C(=O)O)C
• InChI: InChI=1S/C20H23N3O3/c1-14-17(23-11-7-6-10-19(23)21-14)13-22(3)12-16-8-4-5-9-18(16)26-15(2)20(24)25/h4-11,15H,12-13H2,1-3H3,(H,24,25)
• InChIKey: FGLGIIGOXJWMEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}phenoxy)propanoic acid
• IUPAC传统名: 2-(2-{[methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}phenoxy)propanoic acid
• 别名: 2-[2-({methyl[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]amino}methyl)phenoxy]propanoic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -6.33

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.416756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4114687
• LogD (pH = 7.4): -0.4429831
• Log P: -0.29206082
• 摩尔折射率: 100.6024 cm^3
• 极化性: 38.401157 Å^3
• 极化表面积: 67.07 Å^2