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

• ChemBase编号: 706024
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)CC(NC(=O)c2cc(c(c(c2)C)OC)C)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H26N2O3/c1-14-8-18(9-15(2)22(14)28-3)23(27)24-19-12-21(26)25(13-19)20-10-16-6-4-5-7-17(16)11-20/h4-9,19-20H,10-13H2,1-3H3,(H,24,27)
• InChIKey: UOYGEZXWACCWMD-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]-4-methoxy-3,5-dimethylbenzamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-4-methoxy-3,5-dimethylbenzamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-4-methoxy-3,5-dimethylbenzamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.273171
• LogD (pH = 7.4): 3.2731712
• Log P: 3.2731712
• 摩尔折射率: 109.0269 cm^3
• 极化性: 41.439888 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.327283
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 3.49
• LOG S: -4.94
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3