N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,6-dimethylbenzamide

• ChemBase编号: 693590
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(NC1CC(=O)N(C1)CCc1ccc(cc1)OC)c1c(cccc1C)C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1c(C)cccc1C
• InChI: InChI=1S/C22H26N2O3/c1-15-5-4-6-16(2)21(15)22(26)23-18-13-20(25)24(14-18)12-11-17-7-9-19(27-3)10-8-17/h4-10,18H,11-14H2,1-3H3,(H,23,26)
• InChIKey: DLDYUCLDTUKJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,6-dimethylbenzamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,6-dimethylbenzamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,6-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.731957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1735153
• LogD (pH = 7.4): 3.1735158
• Log P: 3.1735158
• 摩尔折射率: 106.0471 cm^3
• 极化性: 40.329243 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: 3.11
• LOG S: -4.53
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6