N-(3-ethoxypropyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 514359
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCOCC)Cc1ccc(cc1)C
• Canonical SMILES: CCOCCCNC(=O)C1CC(=O)N(C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H26N2O3/c1-3-23-10-4-9-19-18(22)16-11-17(21)20(13-16)12-15-7-5-14(2)6-8-15/h5-8,16H,3-4,9-13H2,1-2H3,(H,19,22)
• InChIKey: HCOOTKGMHJXTBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxypropyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-(3-ethoxypropyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-(3-ethoxypropyl)-1-(4-methylbenzyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.69924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0471388
• LogD (pH = 7.4): 1.0471389
• Log P: 1.0471389
• 摩尔折射率: 90.2707 cm^3
• 极化性: 34.730476 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.95
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8