3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylpropanamide

• ChemBase编号: 402378
• 分子式: C23H25ClN4O2
• 平均质量: 424.9232
• 单一同位素质量: 424.16660374
• SMILES: c1(n2c(nc1)cccc2)CN(C(=O)CCC1(NC(=O)CC1)Cc1ccc(Cl)cc1)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1cnc2n1cccc2)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H25ClN4O2/c1-27(16-19-15-25-20-4-2-3-13-28(19)20)22(30)10-12-23(11-9-21(29)26-23)14-17-5-7-18(24)8-6-17/h2-8,13,15H,9-12,14,16H2,1H3,(H,26,29)
• InChIKey: IHGKFJRFIQGYJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylpropanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylpropanamide
• 别名: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylpropanamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.4571611
• LogD (pH = 7.4): 2.0703497
• Log P: 2.0959501
• 摩尔折射率: 117.5132 cm^3
• 极化性: 44.851162 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.528484
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 2.52
• LOG S: -3.74
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1