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

• ChemBase编号: 367806
• 分子式: C13H18N4O2S2
• 平均质量: 326.43762
• 单一同位素质量: 326.08711784
• SMILES: c1(c(onc1CC)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: CCc1noc(c1C(=O)NCCCSc1nnc(s1)C)C
• InChI: InChI=1S/C13H18N4O2S2/c1-4-10-11(8(2)19-17-10)12(18)14-6-5-7-20-13-16-15-9(3)21-13/h4-7H2,1-3H3,(H,14,18)
• InChIKey: GMGCDPOHIKZNHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-ethyl-5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,2-oxazole-4-carboxamide
• 别名: 3-ethyl-5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.322014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.412046
• LogD (pH = 7.4): 1.4120549
• Log P: 1.4120555
• 摩尔折射率: 86.8509 cm^3
• 极化性: 31.506598 Å^3
• 极化表面积: 80.91 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: 1
• Log P: 2.09
• LOG S: -3.37
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7