N-[(2-chlorophenyl)methyl]-2-(2-oxopyrrolidin-1-yl)-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 758310
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: N1(C(C(=O)N(Cc2c(Cl)cccc2)CC=C)C)C(=O)CCC1
• Canonical SMILES: C=CCN(C(=O)C(N1CCCC1=O)C)Cc1ccccc1Cl
• InChI: InChI=1S/C17H21ClN2O2/c1-3-10-19(12-14-7-4-5-8-15(14)18)17(22)13(2)20-11-6-9-16(20)21/h3-5,7-8,13H,1,6,9-12H2,2H3
• InChIKey: PCBNSIOGKYQUMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-2-(2-oxopyrrolidin-1-yl)-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-2-(2-oxopyrrolidin-1-yl)-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-N-(2-chlorobenzyl)-2-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3909914
• LogD (pH = 7.4): 2.3909914
• Log P: 2.3909914
• 摩尔折射率: 87.9288 cm^3
• 极化性: 33.903828 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.11
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6