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

• ChemBase编号: 585477
• 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)Cc2c(C)cccc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)Cc1ccccc1C
• InChI: InChI=1S/C22H26N2O3/c1-16-5-3-4-6-18(16)13-21(25)23-19-14-22(26)24(15-19)12-11-17-7-9-20(27-2)10-8-17/h3-10,19H,11-15H2,1-2H3,(H,23,25)
• InChIKey: FBMKNVJAGBSMQD-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-(2-methylphenyl)acetamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(2-methylphenyl)acetamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.415498
• 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: 40.62121 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: 3.9
• LOG S: -3.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6