N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 386003
• 分子式: C15H14N4O2S
• 平均质量: 314.36226
• 单一同位素质量: 314.08374671
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)nonc1C
• Canonical SMILES: CN(C(=O)c1nonc1C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C15H14N4O2S/c1-10-13(18-21-17-10)15(20)19(2)8-12-9-22-14(16-12)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
• InChIKey: OVJJTBXTNJZXNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,5-oxadiazole-3-carboxamide
• 别名: N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8667043
• LogD (pH = 7.4): 1.8668107
• Log P: 1.8668121
• 摩尔折射率: 93.9203 cm^3
• 极化性: 31.417234 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 2.86
• LOG S: -3.94
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4