N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 600661
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(C(=O)N(Cc2nc(no2)CCOC)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)c1cc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C17H18N4O4/c1-21(10-16-19-14(20-25-16)7-8-24-2)17(23)12-9-15(22)18-13-6-4-3-5-11(12)13/h3-6,9H,7-8,10H2,1-2H3,(H,18,22)
• InChIKey: MFULXCIAEPJWST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.376809
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1672148
• LogD (pH = 7.4): 1.1672146
• Log P: 1.1672151
• 摩尔折射率: 93.2269 cm^3
• 极化性: 33.79521 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.95
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 6