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

• ChemBase编号: 749042
• 分子式: C13H16N4O3S2
• 平均质量: 340.42114
• 单一同位素质量: 340.06638239
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C13H16N4O3S2/c1-8-16-17-13(22-8)21-5-3-4-14-12(19)9-6-10(18)11(20-2)7-15-9/h6-7H,3-5H2,1-2H3,(H,14,19)(H,15,18)
• InChIKey: HPUXZTLASIQHPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4-oxo-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.291079
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.15252548
• LogD (pH = 7.4): 0.14731589
• Log P: 0.15259525
• 摩尔折射率: 89.3669 cm^3
• 极化性: 32.5229 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: -0.47
• LOG S: -2.59
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 7