N-[1-(cyclohex-1-en-1-yl)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 346604
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C19H22N2O2/c1-13(14-8-4-3-5-9-14)20-19(23)16-12-18(22)21(2)17-11-7-6-10-15(16)17/h6-8,10-13H,3-5,9H2,1-2H3,(H,20,23)
• InChIKey: DVVDHTHVLKFERS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-1-methyl-2-oxoquinoline-4-carboxamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.233596
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.572261
• LogD (pH = 7.4): 2.5722616
• Log P: 2.5722616
• 摩尔折射率: 92.05 cm^3
• 极化性: 34.79753 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.2
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 3