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

• ChemBase编号: 763377
• 分子式: C15H15N5O5
• 平均质量: 345.3101
• 单一同位素质量: 345.10731861
• SMILES: c1(nc(on1)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)C(=O)N
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1onc(n1)C(=O)N
• InChI: InChI=1S/C15H15N5O5/c1-24-7-2-3-10-8(4-7)9(5-11(21)18-10)15(23)17-6-12-19-14(13(16)22)20-25-12/h2-4,9H,5-6H2,1H3,(H2,16,22)(H,17,23)(H,18,21)
• InChIKey: QFUQVLRNKLUYHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.733908
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7395846
• LogD (pH = 7.4): -0.73960096
• Log P: -0.73958445
• 摩尔折射率: 86.9029 cm^3
• 极化性: 31.507593 Å^3
• 极化表面积: 149.44 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: 7
• 质子供体: 3
• Log P: -1.49
• LOG S: -1.75
• 极化表面积: 149.44 Å^2
• 可自由旋转的化学键: 5