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

• ChemBase编号: 730134
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(C(=O)CC(C1)NC(=O)COC)CCc1ccc(cc1)OC
• Canonical SMILES: COCC(=O)NC1CN(C(=O)C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C16H22N2O4/c1-21-11-15(19)17-13-9-16(20)18(10-13)8-7-12-3-5-14(22-2)6-4-12/h3-6,13H,7-11H2,1-2H3,(H,17,19)
• InChIKey: DJNDYPROHAKZID-UHFFFAOYSA-N

名称和登记号

名称

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

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
• Acid pKa: 13.679569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.118376926
• LogD (pH = 7.4): 0.11837674
• Log P: 0.11837694
• 摩尔折射率: 81.7476 cm^3
• 极化性: 31.82968 Å^3
• 极化表面积: 67.87 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.15
• 极化表面积: 67.87 Å^2