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

• ChemBase编号: 350793
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C1(C(=O)N(Cc2nnc(o2)CC)CC)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: CCN(C(=O)C1CC(=O)Nc2c1cc(OC)cc2)Cc1nnc(o1)CC
• InChI: InChI=1S/C18H22N4O4/c1-4-16-20-21-17(26-16)10-22(5-2)18(24)13-9-15(23)19-14-7-6-11(25-3)8-12(13)14/h6-8,13H,4-5,9-10H2,1-3H3,(H,19,23)
• InChIKey: GSZXHVKCZRRQRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2243185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18158941
• LogD (pH = 7.4): 0.18158938
• Log P: 0.18158944
• 摩尔折射率: 97.186 cm^3
• 极化性: 35.79192 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: 0.78
• LOG S: -2.48
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6