2-(2,3-dihydro-1H-inden-1-yl)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 774244
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(N(Cc1ccncc1)CCOC)CC1c2c(CC1)cccc2
• Canonical SMILES: COCCN(C(=O)CC1CCc2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C20H24N2O2/c1-24-13-12-22(15-16-8-10-21-11-9-16)20(23)14-18-7-6-17-4-2-3-5-19(17)18/h2-5,8-11,18H,6-7,12-15H2,1H3
• InChIKey: ZGRWZKFLBYMENC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3829086
• LogD (pH = 7.4): 2.4908924
• Log P: 2.492512
• 摩尔折射率: 94.869 cm^3
• 极化性: 36.68895 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.44
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7