N-ethyl-1,6-dimethyl-N-(2-methylprop-2-en-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 589158
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1cn(C)c2c(c1=O)cc(cc2)C)CC(=C)C
• InChI: InChI=1S/C18H22N2O2/c1-6-20(10-12(2)3)18(22)15-11-19(5)16-8-7-13(4)9-14(16)17(15)21/h7-9,11H,2,6,10H2,1,3-5H3
• InChIKey: NYBPNXHDJPRDPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1,6-dimethyl-N-(2-methylprop-2-en-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-ethyl-1,6-dimethyl-N-(2-methylprop-2-en-1-yl)-4-oxoquinoline-3-carboxamide
• 别名: N-ethyl-1,6-dimethyl-N-(2-methylprop-2-en-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8583434
• LogD (pH = 7.4): 2.8583553
• Log P: 2.8583553
• 摩尔折射率: 90.1779 cm^3
• 极化性: 33.531883 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 1.18
• LOG S: -2.38
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4