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

• ChemBase编号: 733714
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: c1(noc(c1)CC(C)C)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N(Cc1snnc1C)C)C
• InChI: InChI=1S/C13H18N4O2S/c1-8(2)5-10-6-11(15-19-10)13(18)17(4)7-12-9(3)14-16-20-12/h6,8H,5,7H2,1-4H3
• InChIKey: BIEOGFJVICYRIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-isobutyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0523248
• LogD (pH = 7.4): 2.0523257
• Log P: 2.0523257
• 摩尔折射率: 78.1093 cm^3
• 极化性: 28.513897 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.52
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5