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

• ChemBase编号: 404125
• 分子式: C14H12N4O2S
• 平均质量: 300.33568
• 单一同位素质量: 300.06809664
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCc1c(nns1)C
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCc1snnc1C
• InChI: InChI=1S/C14H12N4O2S/c1-9-13(21-18-16-9)8-15-14(19)11-7-12(20-17-11)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,19)
• InChIKey: CEKVASHMEMXYNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.469121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9422038
• LogD (pH = 7.4): 1.9422014
• Log P: 1.9422047
• 摩尔折射率: 79.403 cm^3
• 极化性: 30.256983 Å^3
• 极化表面积: 80.91 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: 1
• Log P: 1.75
• LOG S: -2.88
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4