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

• ChemBase编号: 601987
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: C1(C(=O)N(Cc2nc(no2)CCOC)C)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)C1CC(=O)Nc2c1cc(OC)cc2)C
• InChI: InChI=1S/C18H22N4O5/c1-22(10-17-20-15(21-27-17)6-7-25-2)18(24)13-9-16(23)19-14-5-4-11(26-3)8-12(13)14/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,19,23)
• InChIKey: TVMNXQPAWJOVSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.224321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4931551
• LogD (pH = 7.4): 0.49315503
• Log P: 0.49315512
• 摩尔折射率: 98.8375 cm^3
• 极化性: 36.527866 Å^3
• 极化表面积: 106.79 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: -0.27
• LOG S: -3.01
• 极化表面积: 106.79 Å^2