6-ethyl-2-methyl-N-(oxan-4-yl)quinoline-4-carboxamide

• ChemBase编号: 490294
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)NC1CCOCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NC1CCOCC1
• InChI: InChI=1S/C18H22N2O2/c1-3-13-4-5-17-15(11-13)16(10-12(2)19-17)18(21)20-14-6-8-22-9-7-14/h4-5,10-11,14H,3,6-9H2,1-2H3,(H,20,21)
• InChIKey: BXKGOXUQJBWQPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-(oxan-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-(oxan-4-yl)quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-(tetrahydro-2H-pyran-4-yl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.292803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2503407
• LogD (pH = 7.4): 2.2556944
• Log P: 2.255763
• 摩尔折射率: 86.6636 cm^3
• 极化性: 34.32605 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.57
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3