N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}cyclobutanecarboxamide

• ChemBase编号: 682994
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)CC(NC(=O)C2CCC2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)C1CCC1
• InChI: InChI=1S/C18H24N2O3/c1-23-16-7-5-13(6-8-16)9-10-20-12-15(11-17(20)21)19-18(22)14-3-2-4-14/h5-8,14-15H,2-4,9-12H2,1H3,(H,19,22)
• InChIKey: NIMJLMIUJPAGIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.341396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5168632
• LogD (pH = 7.4): 1.5168633
• Log P: 1.5168633
• 摩尔折射率: 87.2944 cm^3
• 极化性: 34.067764 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: 2.69
• LOG S: -2.56
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5