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

• ChemBase编号: 439097
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)Nc1cnc2n1CCCC2)Cl
• InChI: InChI=1S/C16H17ClN4O2/c1-10(22)19-11-5-6-13(17)12(8-11)16(23)20-15-9-18-14-4-2-3-7-21(14)15/h5-6,8-9H,2-4,7H2,1H3,(H,19,22)(H,20,23)
• InChIKey: ZVHLJCGRGHYEQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.648803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2312403
• LogD (pH = 7.4): 1.8674302
• Log P: 1.8960191
• 摩尔折射率: 90.3011 cm^3
• 极化性: 33.049564 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.97
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3