6-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 836852
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c12C(C(=O)NCc3n[nH]c(c3)COC)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C1CC(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C17H20N4O4/c1-24-9-11-5-10(20-21-11)8-18-17(23)14-7-16(22)19-15-4-3-12(25-2)6-13(14)15/h3-6,14H,7-9H2,1-2H3,(H,18,23)(H,19,22)(H,20,21)
• InChIKey: UJVRJCGRKXYBTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.76847
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.09570606
• LogD (pH = 7.4): -0.09568617
• Log P: -0.095667586
• 摩尔折射率: 92.8303 cm^3
• 极化性: 34.559258 Å^3
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.69
• LOG S: -2.43
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 6