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

• ChemBase编号: 679795
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: n1c(noc1CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C1CC(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C16H18N4O4S/c1-23-9-3-4-12-10(5-9)11(6-14(21)18-12)16(22)17-7-15-19-13(8-25-2)20-24-15/h3-5,11H,6-8H2,1-2H3,(H,17,22)(H,18,21)
• InChIKey: GFYJYTPEVYIHHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.130114
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8480825
• LogD (pH = 7.4): 0.8480752
• Log P: 0.8480826
• 摩尔折射率: 95.2682 cm^3
• 极化性: 35.275505 Å^3
• 极化表面积: 106.35 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: 2
• Log P: 0.06
• LOG S: -3.2
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 6