N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 649633
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H22N4O3/c1-22-7-6-18-10-11(8-14(18)20)15(21)17-13-9-16-12-4-2-3-5-19(12)13/h9,11H,2-8,10H2,1H3,(H,17,21)
• InChIKey: CVBOOYHWESRRTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-5-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.694298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2801483
• LogD (pH = 7.4): -0.6312059
• Log P: -0.60082144
• 摩尔折射率: 81.6031 cm^3
• 极化性: 30.797552 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.33
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5