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

• ChemBase编号: 758015
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(n(cnn1)CCCOC)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COCCCn1cnnc1CNC(=O)C1CC(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C18H23N5O4/c1-26-7-3-6-23-11-20-22-16(23)10-19-18(25)14-9-17(24)21-15-5-4-12(27-2)8-13(14)15/h4-5,8,11,14H,3,6-7,9-10H2,1-2H3,(H,19,25)(H,21,24)
• InChIKey: GYQKTOKEXIVBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{[4-(3-methoxypropyl)-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-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-{[4-(3-methoxypropyl)-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: 12.828615
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0463146
• LogD (pH = 7.4): -1.0461992
• Log P: -1.0461962
• 摩尔折射率: 101.5241 cm^3
• 极化性: 37.31267 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.6
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 8