N-[(3-chloro-2-methylphenyl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase编号: 583727
• 分子式: C16H21ClN2O2
• 平均质量: 308.80314
• 单一同位素质量: 308.1291556
• SMILES: N1(C(=O)CCC1)CCCC(=O)NCc1c(c(Cl)ccc1)C
• Canonical SMILES: O=C(NCc1cccc(c1C)Cl)CCCN1CCCC1=O
• InChI: InChI=1S/C16H21ClN2O2/c1-12-13(5-2-6-14(12)17)11-18-15(20)7-3-9-19-10-4-8-16(19)21/h2,5-6H,3-4,7-11H2,1H3,(H,18,20)
• InChIKey: RSGVSSFHIQYHNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-2-methylphenyl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-[(3-chloro-2-methylphenyl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-(3-chloro-2-methylbenzyl)-4-(2-oxopyrrolidin-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.942516
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9063965
• LogD (pH = 7.4): 1.9063966
• Log P: 1.9063966
• 摩尔折射率: 83.8711 cm^3
• 极化性: 32.231842 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 1.71
• LOG S: -2.91
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6