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

• ChemBase编号: 419341
• 分子式: C16H18N4O2S2
• 平均质量: 362.46972
• 单一同位素质量: 362.08711784
• SMILES: s1c(nnc1C)SCCCNC(=O)C1c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H18N4O2S2/c1-10-19-20-16(24-10)23-8-4-7-17-15(22)12-9-14(21)18-13-6-3-2-5-11(12)13/h2-3,5-6,12H,4,7-9H2,1H3,(H,17,22)(H,18,21)
• InChIKey: XXLVCVQXWAZZAI-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-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.67142
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1245749
• LogD (pH = 7.4): 1.1245772
• Log P: 1.1245774
• 摩尔折射率: 98.1524 cm^3
• 极化性: 36.294716 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: 1.35
• LOG S: -3.0
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6