N-ethyl-6-methoxy-N-(oxan-4-ylmethyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 358922
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C1(C(=O)N(CC2CCOCC2)CC)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: CCN(C(=O)C1CC(=O)Nc2c1cc(OC)cc2)CC1CCOCC1
• InChI: InChI=1S/C19H26N2O4/c1-3-21(12-13-6-8-25-9-7-13)19(23)16-11-18(22)20-17-5-4-14(24-2)10-15(16)17/h4-5,10,13,16H,3,6-9,11-12H2,1-2H3,(H,20,22)
• InChIKey: WDAGWRLWZVXSIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-methoxy-N-(oxan-4-ylmethyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-ethyl-6-methoxy-N-(oxan-4-ylmethyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-ethyl-6-methoxy-2-oxo-N-(tetrahydro-2H-pyran-4-ylmethyl)-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.224321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0006964
• LogD (pH = 7.4): 1.0006963
• Log P: 1.0006964
• 摩尔折射率: 96.5467 cm^3
• 极化性: 36.600746 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.53
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5