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

• ChemBase编号: 589123
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C1(C(=O)NCc2cc(Oc3ccccc3)ccc2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C20H22N2O3/c1-2-22-14-16(12-19(22)23)20(24)21-13-15-7-6-10-18(11-15)25-17-8-4-3-5-9-17/h3-11,16H,2,12-14H2,1H3,(H,21,24)
• InChIKey: CUNPVJPOKLSQSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.237584
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0210204
• LogD (pH = 7.4): 2.0210204
• Log P: 2.0210204
• 摩尔折射率: 95.5614 cm^3
• 极化性: 37.07113 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.79
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6