N-(cyclohex-1-en-1-ylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 515130
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCC1=CCCCC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCC1=CCCCC1
• InChI: InChI=1S/C15H20N2O2/c1-10-8-13(15(19)17-11(10)2)14(18)16-9-12-6-4-3-5-7-12/h6,8H,3-5,7,9H2,1-2H3,(H,16,18)(H,17,19)
• InChIKey: AHTVRFZHNQLMIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1-cyclohexen-1-ylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 2
• Log P: 1.89
• LOG S: -2.71

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.0035
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2529285
• LogD (pH = 7.4): 1.2528341
• Log P: 1.2529299
• 摩尔折射率: 77.4576 cm^3
• 极化性: 28.591713 Å^3
• 极化表面积: 58.2 Å^2