N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide

• ChemBase编号: 488108
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1ccc(cc1)OC)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1ccc(cc1)CC(=O)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H24N2O3/c1-27-20-8-6-15(7-9-20)10-21(25)23-18-13-22(26)24(14-18)19-11-16-4-2-3-5-17(16)12-19/h2-9,18-19H,10-14H2,1H3,(H,23,25)
• InChIKey: BYFIZICPDVBUFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]-2-(4-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.375212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2264938
• LogD (pH = 7.4): 2.2264938
• Log P: 2.2264938
• 摩尔折射率: 102.9959 cm^3
• 极化性: 39.966793 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.06
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4