2-(2,3-dihydro-1H-inden-1-yl)-N-propyl-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 829179
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: C(=O)(N(Cc1cnccc1)CCC)CC1c2c(CC1)cccc2
• Canonical SMILES: CCCN(C(=O)CC1CCc2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C20H24N2O/c1-2-12-22(15-16-6-5-11-21-14-16)20(23)13-18-10-9-17-7-3-4-8-19(17)18/h3-8,11,14,18H,2,9-10,12-13,15H2,1H3
• InChIKey: AMGMESWYQUQVLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-propyl-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-propyl-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-propyl-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.346543
• LogD (pH = 7.4): 3.4178083
• Log P: 3.418818
• 摩尔折射率: 93.0981 cm^3
• 极化性: 36.01384 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.3
• LOG S: -2.97
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6