6-methoxy-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 350887
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c1(n(cnn1)CCOC)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COCCn1cnnc1CNC(=O)C1CC(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C17H21N5O4/c1-25-6-5-22-10-19-21-15(22)9-18-17(24)13-8-16(23)20-14-4-3-11(26-2)7-12(13)14/h3-4,7,10,13H,5-6,8-9H2,1-2H3,(H,18,24)(H,20,23)
• InChIKey: URDXTSLUHAKIDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.767366
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1062703
• LogD (pH = 7.4): -1.1061591
• Log P: -1.106156
• 摩尔折射率: 96.6587 cm^3
• 极化性: 35.48344 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.31
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 7