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

• ChemBase编号: 650516
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)NC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\CNC(=O)c1ccc(n(c1=O)C)C)/CCC=C(C)C
• InChI: InChI=1S/C18H26N2O2/c1-13(2)7-6-8-14(3)11-12-19-17(21)16-10-9-15(4)20(5)18(16)22/h7,9-11H,6,8,12H2,1-5H3,(H,19,21)/b14-11+
• InChIKey: OUOOFDYNDXIMCK-SDNWHVSQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.582037
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4675474
• LogD (pH = 7.4): 2.4675477
• Log P: 2.4675477
• 摩尔折射率: 94.4751 cm^3
• 极化性: 34.606785 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: 3.15
• LOG S: -4.1
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6