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

• ChemBase编号: 776186
• 分子式: C13H18N4O2S2
• 平均质量: 326.43762
• 单一同位素质量: 326.08711784
• SMILES: c1(cc(no1)C(C)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C13H18N4O2S2/c1-8(2)10-7-11(19-17-10)12(18)14-5-4-6-20-13-16-15-9(3)21-13/h7-8H,4-6H2,1-3H3,(H,14,18)
• InChIKey: XAKQFDBMWAUWHQ-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}-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.452098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.675478
• LogD (pH = 7.4): 1.6754475
• Log P: 1.6754816
• 摩尔折射率: 86.1532 cm^3
• 极化性: 31.58244 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: 1.56
• LOG S: -2.91
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7