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

• ChemBase编号: 582450
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: C(=O)(N(Cc1ccncc1)Cc1ccncc1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N(Cc1ccncc1)Cc1ccncc1)CC1CCc2c1cccc2
• InChI: InChI=1S/C23H23N3O/c27-23(15-21-6-5-20-3-1-2-4-22(20)21)26(16-18-7-11-24-12-8-18)17-19-9-13-25-14-10-19/h1-4,7-14,21H,5-6,15-17H2
• InChIKey: MYBODURWSIPQER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N,N-bis(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N,N-bis(pyridin-4-ylmethyl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N,N-bis(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): 2.8270874
• LogD (pH = 7.4): 3.043049
• Log P: 3.0462883
• 摩尔折射率: 106.2812 cm^3
• 极化性: 41.02148 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.62
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6