2-(2,3-dihydro-1H-inden-1-yl)-N-[(2-ethoxypyridin-3-yl)methyl]acetamide

• ChemBase编号: 675775
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(c(nccc1)OCC)CNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: CCOc1ncccc1CNC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H22N2O2/c1-2-23-19-16(7-5-11-20-19)13-21-18(22)12-15-10-9-14-6-3-4-8-17(14)15/h3-8,11,15H,2,9-10,12-13H2,1H3,(H,21,22)
• InChIKey: WSWLGWPFTNNNHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(2-ethoxypyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(2-ethoxypyridin-3-yl)methyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(2-ethoxy-3-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.360541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1087945
• LogD (pH = 7.4): 3.1093981
• Log P: 3.1094058
• 摩尔折射率: 90.4541 cm^3
• 极化性: 34.833805 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.08
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6