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

• ChemBase编号: 646665
• 分子式: C15H14N4O2S
• 平均质量: 314.36226
• 单一同位素质量: 314.08374671
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)c(nns1)C
• Canonical SMILES: CN(C(=O)c1snnc1C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C15H14N4O2S/c1-10-14(22-18-16-10)15(20)19(2)9-12-8-13(17-21-12)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
• InChIKey: XERWCNFBXUMOAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1658802
• LogD (pH = 7.4): 2.1658807
• Log P: 2.1658807
• 摩尔折射率: 84.2997 cm^3
• 极化性: 32.09529 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: 0.71
• LOG S: -2.1
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4