2-(2-oxopyrrolidin-1-yl)-N-{[1-(phenoxymethyl)cyclopropyl]methyl}propanamide

• ChemBase编号: 565689
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)CCC1)C(C(=O)NCC1(CC1)COc1ccccc1)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C18H24N2O3/c1-14(20-11-5-8-16(20)21)17(22)19-12-18(9-10-18)13-23-15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3,(H,19,22)
• InChIKey: SVFMJJNHURZIFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxopyrrolidin-1-yl)-N-{[1-(phenoxymethyl)cyclopropyl]methyl}propanamide
• IUPAC传统名: 2-(2-oxopyrrolidin-1-yl)-N-{[1-(phenoxymethyl)cyclopropyl]methyl}propanamide
• 别名: 2-(2-oxopyrrolidin-1-yl)-N-{[1-(phenoxymethyl)cyclopropyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.377258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3195063
• LogD (pH = 7.4): 1.3195064
• Log P: 1.3195064
• 摩尔折射率: 86.8267 cm^3
• 极化性: 34.070454 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.62
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7