2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 696468
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)CC2c3c(CC2)cccc3)cc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C22H24N2O2/c25-21(14-18-10-9-17-4-1-2-5-20(17)18)23-15-16-7-11-19(12-8-16)24-13-3-6-22(24)26/h1-2,4-5,7-8,11-12,18H,3,6,9-10,13-15H2,(H,23,25)
• InChIKey: FRKJFBRKKPBVMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.596407
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8622632
• LogD (pH = 7.4): 2.8622632
• Log P: 2.8622634
• 摩尔折射率: 101.9599 cm^3
• 极化性: 39.203827 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.97
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5