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

• ChemBase编号: 336590
• 分子式: C17H20N4O3S2
• 平均质量: 392.4957
• 单一同位素质量: 392.09768252
• SMILES: s1c(nnc1C)SCCCNC(=O)C1c2c(NC(=O)C1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C17H20N4O3S2/c1-10-20-21-17(26-10)25-8-4-7-18-16(23)12-9-14(22)19-15-11(12)5-3-6-13(15)24-2/h3,5-6,12H,4,7-9H2,1-2H3,(H,18,23)(H,19,22)
• InChIKey: JFPNCYDYAGYXBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-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: 8-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 8-methoxy-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: 12.207998
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.96690357
• LogD (pH = 7.4): 0.9668997
• Log P: 0.96690613
• 摩尔折射率: 104.6156 cm^3
• 极化性: 38.84059 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.13
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 7