N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 471642
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\CNC(=O)c1ccc(=O)n(c1)C)/CCC=C(C)C
• InChI: InChI=1S/C17H24N2O2/c1-13(2)6-5-7-14(3)10-11-18-17(21)15-8-9-16(20)19(4)12-15/h6,8-10,12H,5,7,11H2,1-4H3,(H,18,21)/b14-10+
• InChIKey: YQDPVOGUJUJIHQ-GXDHUFHOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.760898
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1132848
• LogD (pH = 7.4): 2.1132855
• Log P: 2.1132855
• 摩尔折射率: 88.5809 cm^3
• 极化性: 32.7635 Å^3
• 极化表面积: 49.41 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: 2.85
• LOG S: -3.74
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6