N,1-dimethyl-5-oxo-N-[(4-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 726570
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C1(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)CN(C(=O)C1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)Oc1ccccc1)C)C1CC(=O)N(C1)C
• InChI: InChI=1S/C20H22N2O3/c1-21-14-16(12-19(21)23)20(24)22(2)13-15-8-10-18(11-9-15)25-17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3
• InChIKey: MCLFMYDLGVWSLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-5-oxo-N-[(4-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N,1-dimethyl-5-oxo-N-[(4-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide
• 别名: N,1-dimethyl-5-oxo-N-(4-phenoxybenzyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8878886
• LogD (pH = 7.4): 1.8878886
• Log P: 1.8878886
• 摩尔折射率: 95.7095 cm^3
• 极化性: 37.071064 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.59
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5