3-methyl-N,N-bis(pyridin-4-ylmethyl)but-2-enamide

• ChemBase编号: 600163
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: C(=O)(N(Cc1ccncc1)Cc1ccncc1)C=C(C)C
• Canonical SMILES: O=C(N(Cc1ccncc1)Cc1ccncc1)C=C(C)C
• InChI: InChI=1S/C17H19N3O/c1-14(2)11-17(21)20(12-15-3-7-18-8-4-15)13-16-5-9-19-10-6-16/h3-11H,12-13H2,1-2H3
• InChIKey: UOIQRVXEKMEIFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N,N-bis(pyridin-4-ylmethyl)but-2-enamide
• IUPAC传统名: 3-methyl-N,N-bis(pyridin-4-ylmethyl)but-2-enamide
• 别名: 3-methyl-N,N-bis(pyridin-4-ylmethyl)but-2-enamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5977592
• LogD (pH = 7.4): 1.8137155
• Log P: 1.8169545
• 摩尔折射率: 83.7739 cm^3
• 极化性: 31.98136 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -0.81
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5