2-chloro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-methylbenzamide

• ChemBase编号: 786063
• 分子式: C15H16ClN3O
• 平均质量: 289.76004
• 单一同位素质量: 289.09818983
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(ccc(c1)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)C(=O)Nc1cnc2n1CCCC2)Cl
• InChI: InChI=1S/C15H16ClN3O/c1-10-5-6-12(16)11(8-10)15(20)18-14-9-17-13-4-2-3-7-19(13)14/h5-6,8-9H,2-4,7H2,1H3,(H,18,20)
• InChIKey: BGJLBLBRIIKZDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-methylbenzamide
• IUPAC传统名: 2-chloro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-methylbenzamide
• 别名: 2-chloro-5-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.275517
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5068967
• LogD (pH = 7.4): 3.1431584
• Log P: 3.17173
• 摩尔折射率: 80.4793 cm^3
• 极化性: 29.890903 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.4
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2