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

• ChemBase编号: 348369
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: n1c(noc1CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)C1CC(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C17H20N4O5/c1-24-9-14-20-16(26-21-14)5-6-18-17(23)12-8-15(22)19-13-4-3-10(25-2)7-11(12)13/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,18,23)(H,19,22)
• InChIKey: ZXQKZFHEYXPVHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.075004
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.25756824
• LogD (pH = 7.4): 0.25756815
• Log P: 0.25756824
• 摩尔折射率: 93.9408 cm^3
• 极化性: 34.775642 Å^3
• 极化表面积: 115.58 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: 7
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.6
• 极化表面积: 115.58 Å^2
• 可自由旋转的化学键: 7