N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 727621
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(C(=O)N(Cc2c(OCC)cccc2)C2CC2)n2c(nc1C)cccc2
• Canonical SMILES: CCOc1ccccc1CN(C(=O)c1c(C)nc2n1cccc2)C1CC1
• InChI: InChI=1S/C21H23N3O2/c1-3-26-18-9-5-4-8-16(18)14-24(17-11-12-17)21(25)20-15(2)22-19-10-6-7-13-23(19)20/h4-10,13,17H,3,11-12,14H2,1-2H3
• InChIKey: ZLXRPZLHYJJUQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-cyclopropyl-N-(2-ethoxybenzyl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4326277
• LogD (pH = 7.4): 2.4971948
• Log P: 2.4980874
• 摩尔折射率: 102.3128 cm^3
• 极化性: 38.477608 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.54
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6