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

• ChemBase编号: 485965
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NC1CC(=O)N(c2cc(OC)ccc2)C1
• Canonical SMILES: COc1cccc(c1)N1CC(CC1=O)NC(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C20H20N4O3/c1-13-10-23-11-14(6-7-18(23)21-13)20(26)22-15-8-19(25)24(12-15)16-4-3-5-17(9-16)27-2/h3-7,9-11,15H,8,12H2,1-2H3,(H,22,26)
• InChIKey: ITOVEUJDQXXMFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.353848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.053422205
• LogD (pH = 7.4): 0.6881826
• Log P: 0.7091708
• 摩尔折射率: 100.8446 cm^3
• 极化性: 37.8518 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.21
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4