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

• ChemBase编号: 726743
• 分子式: C15H14N4O2S
• 平均质量: 314.36226
• 单一同位素质量: 314.08374671
• SMILES: c1(cc(no1)c1ccccc1)C(=O)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C15H14N4O2S/c1-10-17-18-14(22-10)7-8-16-15(20)13-9-12(19-21-13)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,16,20)
• InChIKey: MTSKPIHBBFSFMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.766405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2979442
• LogD (pH = 7.4): 1.297931
• Log P: 1.2979475
• 摩尔折射率: 84.5277 cm^3
• 极化性: 32.07713 Å^3
• 极化表面积: 80.91 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: 1
• Log P: 0.25
• LOG S: -3.02
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5