N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide

• ChemBase编号: 484712
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1ccc(cc1)OC)CC1CCCCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C20H28N2O3/c1-25-18-9-7-15(8-10-18)11-19(23)21-17-12-20(24)22(14-17)13-16-5-3-2-4-6-16/h7-10,16-17H,2-6,11-14H2,1H3,(H,21,23)
• InChIKey: HREVLHABILUPSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-2-(4-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.509254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2279873
• LogD (pH = 7.4): 2.2279873
• Log P: 2.2279873
• 摩尔折射率: 96.3935 cm^3
• 极化性: 37.744995 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: 3.83
• LOG S: -3.27
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5