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

• ChemBase编号: 625122
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CC(NC(=O)Cc2cc(ccc2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C22H26N2O3/c1-16-4-3-5-18(12-16)13-21(25)23-19-14-22(26)24(15-19)11-10-17-6-8-20(27-2)9-7-17/h3-9,12,19H,10-11,13-15H2,1-2H3,(H,23,25)
• InChIKey: PRRUAUHHPNSJRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.414329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6402597
• LogD (pH = 7.4): 2.6402597
• Log P: 2.6402597
• 摩尔折射率: 105.0573 cm^3
• 极化性: 40.621025 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.0
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6