2-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 336997
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C16H20N4O2S/c1-9(2)14-13(23-20-19-14)8-17-15(21)11-7-10-5-3-4-6-12(10)18-16(11)22/h7,9H,3-6,8H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: AAOXNEOEIDWNFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.962242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7901778
• LogD (pH = 7.4): 1.7900746
• Log P: 1.7901801
• 摩尔折射率: 90.75 cm^3
• 极化性: 33.48694 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.05
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4