3-(2-oxopyrrolidin-1-yl)-N-[phenyl(pyridin-4-yl)methyl]propanamide

• ChemBase编号: 637119
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(=O)CCC1)CCC(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccncc1)c1ccccc1)CCN1CCCC1=O
• InChI: InChI=1S/C19H21N3O2/c23-17(10-14-22-13-4-7-18(22)24)21-19(15-5-2-1-3-6-15)16-8-11-20-12-9-16/h1-3,5-6,8-9,11-12,19H,4,7,10,13-14H2,(H,21,23)
• InChIKey: WVMFDEOWYPOCNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxopyrrolidin-1-yl)-N-[phenyl(pyridin-4-yl)methyl]propanamide
• IUPAC传统名: 3-(2-oxopyrrolidin-1-yl)-N-[phenyl(pyridin-4-yl)methyl]propanamide
• 别名: 3-(2-oxopyrrolidin-1-yl)-N-[phenyl(pyridin-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.14027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96055245
• LogD (pH = 7.4): 1.0652738
• Log P: 1.0668372
• 摩尔折射率: 91.396 cm^3
• 极化性: 35.434704 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.69
• LOG S: -0.85
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6