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

• ChemBase编号: 499156
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: C1(C(=O)NCc2ccc(c3ccccc3)cc2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H22N2O2/c1-2-22-14-18(12-19(22)23)20(24)21-13-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,18H,2,12-14H2,1H3,(H,21,24)
• InChIKey: QSSASMGVUCCAMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.763293
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1679585
• LogD (pH = 7.4): 2.1679587
• Log P: 2.1679587
• 摩尔折射率: 94.4568 cm^3
• 极化性: 37.71648 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.25
• LOG S: -3.47
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5