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

• ChemBase编号: 397538
• 分子式: C15H18ClFN2O2
• 平均质量: 312.7670232
• 单一同位素质量: 312.10408373
• SMILES: N1(C(=O)CCC1)CCCC(=O)NCc1c(c(Cl)ccc1)F
• Canonical SMILES: O=C(NCc1cccc(c1F)Cl)CCCN1CCCC1=O
• InChI: InChI=1S/C15H18ClFN2O2/c16-12-5-1-4-11(15(12)17)10-18-13(20)6-2-8-19-9-3-7-14(19)21/h1,4-5H,2-3,6-10H2,(H,18,20)
• InChIKey: YCGUIQIUJZTLRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.061254
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5356771
• LogD (pH = 7.4): 1.5356771
• Log P: 1.5356772
• 摩尔折射率: 79.0463 cm^3
• 极化性: 30.229427 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: 1.41
• LOG S: -2.69
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6