N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 653329
• 分子式: C12H17N5O2S
• 平均质量: 295.36068
• 单一同位素质量: 295.11029581
• SMILES: c1(C(=O)NC(c2sc(nn2)N)(C)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)NC(c1nnc(s1)N)(C)C)C
• InChI: InChI=1S/C12H17N5O2S/c1-5-7-14-6(2)8(19-7)9(18)15-12(3,4)10-16-17-11(13)20-10/h5H2,1-4H3,(H2,13,17)(H,15,18)
• InChIKey: HNICQMQSCDWVHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.69542
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29396248
• LogD (pH = 7.4): 0.29396504
• Log P: 0.29396525
• 摩尔折射率: 76.9308 cm^3
• 极化性: 27.841833 Å^3
• 极化表面积: 106.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.57
• 极化表面积: 106.93 Å^2
• 可自由旋转的化学键: 4