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

• ChemBase编号: 611410
• 分子式: C16H20N4O2S2
• 平均质量: 364.4856
• 单一同位素质量: 364.1027679
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C16H20N4O2S2/c1-10-19-20-16(24-10)23-8-4-7-17-14(21)12-9-11-5-2-3-6-13(11)18-15(12)22/h9H,2-8H2,1H3,(H,17,21)(H,18,22)
• InChIKey: GIIFTQMSFWHBKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.964357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93811417
• LogD (pH = 7.4): 0.93801326
• Log P: 0.93811816
• 摩尔折射率: 99.2701 cm^3
• 极化性: 36.55948 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.18
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6