2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 760697
• 分子式: C18H20N2O
• 平均质量: 280.3642
• 单一同位素质量: 280.15756327
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCCc1cnccc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCc1cccnc1
• InChI: InChI=1S/C18H20N2O/c21-18(20-11-9-14-4-3-10-19-13-14)12-16-8-7-15-5-1-2-6-17(15)16/h1-6,10,13,16H,7-9,11-12H2,(H,20,21)
• InChIKey: MKFNVAFTADIDKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.702821
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.513581
• LogD (pH = 7.4): 2.6031673
• Log P: 2.6044726
• 摩尔折射率: 83.6838 cm^3
• 极化性: 32.325565 Å^3
• 极化表面积: 41.99 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: 2.33
• LOG S: -1.94
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5