N-[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 420550
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC1CC(=O)N(c2c(Cl)cccc2)C1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NC1CC(=O)N(C1)c1ccccc1Cl
• InChI: InChI=1S/C19H17ClN4O2/c1-12-6-7-17-22-15(11-23(17)9-12)19(26)21-13-8-18(25)24(10-13)16-5-3-2-4-14(16)20/h2-7,9,11,13H,8,10H2,1H3,(H,21,26)
• InChIKey: DQWFVGFTCMBFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[1-(2-chlorophenyl)-5-oxo-3-pyrrolidinyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.748321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2297282
• LogD (pH = 7.4): 2.238673
• Log P: 2.2387884
• 摩尔折射率: 99.2639 cm^3
• 极化性: 37.23192 Å^3
• 极化表面积: 66.71 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: 1
• Log P: 2.59
• LOG S: -4.1
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 3