N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-4-(propan-2-yloxy)benzamide

• ChemBase编号: 776511
• 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)c2ccc(OC(C)C)cc2)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C23H26N2O3/c1-15(2)28-21-9-7-16(8-10-21)23(27)24-19-13-22(26)25(14-19)20-11-17-5-3-4-6-18(17)12-20/h3-10,15,19-20H,11-14H2,1-2H3,(H,24,27)
• InChIKey: UCDJZDLLLNVSAR-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-(propan-2-yloxy)benzamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-4-isopropoxybenzamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-4-isopropoxybenzamide

理论计算性质

JChem

• Acid pKa: 15.133516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0197113
• LogD (pH = 7.4): 3.0197115
• Log P: 3.0197115
• 摩尔折射率: 108.1119 cm^3
• 极化性: 41.591503 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: 3.44
• LOG S: -4.9
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5