(3E)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pent-3-enamide

• ChemBase编号: 361286
• 分子式: C15H22N2O
• 平均质量: 246.34798
• 单一同位素质量: 246.17321333
• SMILES: N(C(=O)C/C=C/C)(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: C/C=C/CC(=O)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C15H22N2O/c1-5-6-7-15(18)17(4)13(3)11-14-10-12(2)8-9-16-14/h5-6,8-10,13H,7,11H2,1-4H3/b6-5+
• InChIKey: WZBZWYVJUMVZDO-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pent-3-enamide
• IUPAC传统名: (3E)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pent-3-enamide
• 别名: (3E)-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]pent-3-enamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2028353
• LogD (pH = 7.4): 2.3968985
• Log P: 2.4000971
• 摩尔折射率: 75.2977 cm^3
• 极化性: 28.739977 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: 1.91
• LOG S: -1.33
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5