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

• ChemBase编号: 438571
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C(=O)(N1CCCC1)c1ccc(CNC(=O)CC2c3c(CC2)cccc3)cc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H26N2O2/c26-22(15-20-12-11-18-5-1-2-6-21(18)20)24-16-17-7-9-19(10-8-17)23(27)25-13-3-4-14-25/h1-2,5-10,20H,3-4,11-16H2,(H,24,26)
• InChIKey: RJSTXOYXHCTPMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.566662
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2372737
• LogD (pH = 7.4): 3.2372737
• Log P: 3.237274
• 摩尔折射率: 107.4985 cm^3
• 极化性: 40.839027 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: 2.09
• LOG S: -3.63
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5