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

• ChemBase编号: 651181
• 分子式: C13H18N4O2S2
• 平均质量: 326.43762
• 单一同位素质量: 326.08711784
• SMILES: c1(noc(c1)CCC)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C13H18N4O2S2/c1-3-5-10-8-11(17-19-10)12(18)14-6-4-7-20-13-16-15-9(2)21-13/h8H,3-7H2,1-2H3,(H,14,18)
• InChIKey: FXMILKFMDLLLGH-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}-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.415754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9330883
• LogD (pH = 7.4): 1.9330871
• Log P: 1.9330909
• 摩尔折射率: 86.3855 cm^3
• 极化性: 31.58502 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.24
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8