2-(2,3-dihydro-1H-inden-1-yl)-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methylacetamide

• ChemBase编号: 756575
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: C(=O)(N(Cc1nc(cc(c1)C)C)C)CC1c2c(CC1)cccc2
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)CC1CCc2c1cccc2)C
• InChI: InChI=1S/C20H24N2O/c1-14-10-15(2)21-18(11-14)13-22(3)20(23)12-17-9-8-16-6-4-5-7-19(16)17/h4-7,10-11,17H,8-9,12-13H2,1-3H3
• InChIKey: KHXPVWOTUVQMTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methylacetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9085786
• LogD (pH = 7.4): 3.2587223
• Log P: 3.2657511
• 摩尔折射率: 92.936 cm^3
• 极化性: 35.85618 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.84
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4