(2E)-N-{[1-(but-2-yn-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-N-methyl-3-phenylprop-2-enamide

• ChemBase编号: 677293
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: C(=O)(/C=C/c1ccccc1)N(CC1=CCCN(C1)CC#CC)C
• Canonical SMILES: CN(C(=O)/C=C/c1ccccc1)CC1=CCCN(C1)CC#CC
• InChI: InChI=1S/C20H24N2O/c1-3-4-14-22-15-8-11-19(17-22)16-21(2)20(23)13-12-18-9-6-5-7-10-18/h5-7,9-13H,8,14-17H2,1-2H3/b13-12+
• InChIKey: VBMLCYDYDRITPT-OUKQBFOZSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[1-(but-2-yn-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-N-methyl-3-phenylprop-2-enamide
• IUPAC传统名: (2E)-N-{[1-(but-2-yn-1-yl)-5,6-dihydro-2H-pyridin-3-yl]methyl}-N-methyl-3-phenylprop-2-enamide
• 别名: (2E)-N-[(1-but-2-yn-1-yl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-N-methyl-3-phenylacrylamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9738383
• LogD (pH = 7.4): 2.6796215
• Log P: 3.1566975
• 摩尔折射率: 98.6446 cm^3
• 极化性: 36.64575 Å^3
• 极化表面积: 23.55 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: 3.92
• LOG S: -4.8
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6