1-ethyl-N-methyl-5-oxo-N-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 507619
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C1(C(=O)N(Cc2ccc(c3ccccc3)cc2)C)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N(Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C21H24N2O2/c1-3-23-15-19(13-20(23)24)21(25)22(2)14-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-12,19H,3,13-15H2,1-2H3
• InChIKey: SIFZHSGUOPSGSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-5-oxo-N-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-5-oxo-N-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide
• 别名: N-(4-biphenylylmethyl)-1-ethyl-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3916347
• LogD (pH = 7.4): 2.3916347
• Log P: 2.3916347
• 摩尔折射率: 99.3535 cm^3
• 极化性: 39.562344 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.82
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5