(3-{5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)methanol

• ChemBase编号: 625108
• 分子式: C14H13N3O2S
• 平均质量: 287.33692
• 单一同位素质量: 287.07284767
• SMILES: n1c(noc1Cc1nc(sc1)C)c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)c1noc(n1)Cc1csc(n1)C
• InChI: InChI=1S/C14H13N3O2S/c1-9-15-12(8-20-9)6-13-16-14(17-19-13)11-4-2-3-10(5-11)7-18/h2-5,8,18H,6-7H2,1H3
• InChIKey: KKRFTPBSTAFZPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)methanol
• IUPAC传统名: (3-{5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)methanol
• 别名: (3-{5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.815035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5799124
• LogD (pH = 7.4): 2.581536
• Log P: 2.5815568
• 摩尔折射率: 87.3408 cm^3
• 极化性: 29.083569 Å^3
• 极化表面积: 72.04 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: 1.46
• LOG S: -2.55
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 4