2-[(2,5-dichlorophenyl)formamido]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 678496
• 分子式: C16H16Cl2N4O2
• 平均质量: 367.22984
• 单一同位素质量: 366.06503113
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CNC(=O)c1c(ccc(c1)Cl)Cl
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CNC(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C16H16Cl2N4O2/c17-10-4-5-12(18)11(7-10)16(24)20-9-15(23)21-14-8-19-13-3-1-2-6-22(13)14/h4-5,7-8H,1-3,6,9H2,(H,20,24)(H,21,23)
• InChIKey: VNOGRMPWHJHXOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,5-dichlorophenyl)formamido]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: 2-[(2,5-dichlorophenyl)formamido]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2,5-dichloro-N-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylamino)ethyl]benzamide (non-preferred name)

理论计算性质

JChem

• LogD (pH = 7.4): 2.1273298
• Log P: 2.1570702
• 摩尔折射率: 93.0464 cm^3
• 极化性: 34.806396 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.951299
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4827644

Provided by Chembridge

• Log P: 2.0
• LOG S: -3.58
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2