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

• ChemBase编号: 851965
• 分子式: C14H13N3OS
• 平均质量: 271.33752
• 单一同位素质量: 271.07793305
• SMILES: c1(nnc(s1)C)c1c(c2c(onc2C)C)cccc1
• Canonical SMILES: Cc1nnc(s1)c1ccccc1c1c(C)noc1C
• InChI: InChI=1S/C14H13N3OS/c1-8-13(9(2)18-17-8)11-6-4-5-7-12(11)14-16-15-10(3)19-14/h4-7H,1-3H3
• InChIKey: FCBDAPZXIZXDKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2387893
• LogD (pH = 7.4): 2.2388287
• Log P: 2.2388291
• 摩尔折射率: 87.2509 cm^3
• 极化性: 29.742165 Å^3
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.47
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 2