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

• ChemBase编号: 848145
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC)CCc1ccc(cc1)OC
• Canonical SMILES: CCCC(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C17H24N2O3/c1-3-4-16(20)18-14-11-17(21)19(12-14)10-9-13-5-7-15(22-2)8-6-13/h5-8,14H,3-4,9-12H2,1-2H3,(H,18,20)
• InChIKey: RDNRYNQHZZSPEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 摩尔折射率: 84.5221 cm^3
• 极化性: 32.95313 Å^3
• 极化表面积: 58.64 Å^2
• Acid pKa: 15.447072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4376029
• LogD (pH = 7.4): 1.437603
• Log P: 1.437603

Provided by Chembridge

• 可自由旋转的化学键: 4
• LOG S: -2.39
• 极化表面积: 58.64 Å^2
• 质子受体: 3
• 质子供体: 1
• Log P: 2.66