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

• ChemBase编号: 671375
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)OC)C(=O)NC(c1oc(nn1)C(C)C)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)NC(c1nnc(o1)C(C)C)C
• InChI: InChI=1S/C18H20N4O4/c1-9(2)17-21-22-18(26-17)10(3)20-16(24)13-8-19-14-6-5-11(25-4)7-12(14)15(13)23/h5-10H,1-4H3,(H,19,23)(H,20,24)
• InChIKey: WEIYZGSVUYLMGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-oxo-N-{1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl}-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethyl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide
• 别名: N-[1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethyl]-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8181434
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5086827
• LogD (pH = 7.4): 1.3783958
• Log P: 1.5106657
• 摩尔折射率: 97.2763 cm^3
• 极化性: 35.53758 Å^3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.02
• 极化表面积: 110.11 Å^2
• 可自由旋转的化学键: 5