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

• ChemBase编号: 850381
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: C(=O)(CC1c2c(CC1)cccc2)N(CCc1ncccc1)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H22N2O/c1-21(13-11-17-7-4-5-12-20-17)19(22)14-16-10-9-15-6-2-3-8-18(15)16/h2-8,12,16H,9-11,13-14H2,1H3
• InChIKey: YCAWPKVKTIMNII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8139987
• LogD (pH = 7.4): 2.8573878
• Log P: 2.8579721
• 摩尔折射率: 88.0027 cm^3
• 极化性: 34.17111 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 2.65
• LOG S: -2.31
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5