(3E)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}hex-3-enamide

• ChemBase编号: 756820
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1(c2c(CNC(=O)C/C=C/CC)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CC/C=C/CC(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O/c1-2-3-4-11-20(25)23-15-18-10-7-13-22-21(18)24-14-12-17-8-5-6-9-19(17)16-24/h3-10,13H,2,11-12,14-16H2,1H3,(H,23,25)/b4-3+
• InChIKey: VTRIJOZSWXCJPC-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}hex-3-enamide
• IUPAC传统名: (3E)-N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}hex-3-enamide
• 别名: (3E)-N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}hex-3-enamide

理论计算性质

JChem

• Acid pKa: 15.582521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1771622
• LogD (pH = 7.4): 3.817631
• Log P: 3.8393717
• 摩尔折射率: 104.0291 cm^3
• 极化性: 38.746124 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.24
• LOG S: -4.41
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6