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

• ChemBase编号: 750186
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: n1nc(sc1CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1CC(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C16H18N4O3S/c1-3-14-19-20-15(24-14)8-17-16(22)11-7-13(21)18-12-5-4-9(23-2)6-10(11)12/h4-6,11H,3,7-8H2,1-2H3,(H,17,22)(H,18,21)
• InChIKey: YHXDCODYKNYFIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.592477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39470991
• LogD (pH = 7.4): 0.3947093
• Log P: 0.3947118
• 摩尔折射率: 91.9463 cm^3
• 极化性: 33.926895 Å^3
• 极化表面积: 93.21 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: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.21
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 5