N-[(3-chlorophenyl)methyl]-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 512129
• 分子式: C19H19ClN2O2
• 平均质量: 342.81936
• 单一同位素质量: 342.11350554
• SMILES: C1(=O)C(C(=O)N(Cc2cc(Cl)ccc2)C)CCN1c1ccccc1
• Canonical SMILES: Clc1cccc(c1)CN(C(=O)C1CCN(C1=O)c1ccccc1)C
• InChI: InChI=1S/C19H19ClN2O2/c1-21(13-14-6-5-7-15(20)12-14)18(23)17-10-11-22(19(17)24)16-8-3-2-4-9-16/h2-9,12,17H,10-11,13H2,1H3
• InChIKey: BPZOMTPPXHOCCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide
• 别名: N-(3-chlorobenzyl)-N-methyl-2-oxo-1-phenyl-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.0653925
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0056314
• LogD (pH = 7.4): 3.0056305
• Log P: 3.0056314
• 摩尔折射率: 94.2569 cm^3
• 极化性: 36.351128 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.86
• LOG S: -3.83
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4