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

• ChemBase编号: 822433
• 分子式: C19H21NO2
• 平均质量: 295.37554
• 单一同位素质量: 295.15722892
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CNC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H21NO2/c21-13-15-7-5-14(6-8-15)12-20-19(22)11-17-10-9-16-3-1-2-4-18(16)17/h1-8,17,21H,9-13H2,(H,20,22)
• InChIKey: MVZMSGPWMAIXKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.927364
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.766134
• LogD (pH = 7.4): 2.766134
• Log P: 2.7661343
• 摩尔折射率: 87.9016 cm^3
• 极化性: 33.83276 Å^3
• 极化表面积: 49.33 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: 2
• Log P: 2.25
• LOG S: -3.28
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5