2-(2,5-dimethylphenoxy)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)propanamide

• ChemBase编号: 648256
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c12n(c(cn1)CNC(=O)C(Oc1c(ccc(c1)C)C)C)cccc2C
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)NCc1cnc2n1cccc2C)C)C
• InChI: InChI=1S/C20H23N3O2/c1-13-7-8-14(2)18(10-13)25-16(4)20(24)22-12-17-11-21-19-15(3)6-5-9-23(17)19/h5-11,16H,12H2,1-4H3,(H,22,24)
• InChIKey: BLOOBAGLOZTIBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.444253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4873774
• LogD (pH = 7.4): 3.2060153
• Log P: 3.2500975
• 摩尔折射率: 99.3107 cm^3
• 极化性: 37.42036 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.71
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5