N-[2-(cyclohex-1-en-1-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 656532
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCC1=CCCCC1
• InChI: InChI=1S/C16H22N2O2/c1-11-10-12(2)18-16(20)14(11)15(19)17-9-8-13-6-4-3-5-7-13/h6,10H,3-5,7-9H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: MQWSBMLRALWFKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.034934
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5415899
• LogD (pH = 7.4): 1.541502
• Log P: 1.5415912
• 摩尔折射率: 82.2126 cm^3
• 极化性: 30.432571 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.98
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 4