2-{3-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]phenyl}-5-methyl-1,3,4-thiadiazole

• ChemBase编号: 347484
• 分子式: C17H15N5OS
• 平均质量: 337.3989
• 单一同位素质量: 337.09973113
• SMILES: c1(c2n(c3cc(c4nnc(s4)C)ccc3)ccn2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1c1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C17H15N5OS/c1-3-13-10-15(23-21-13)16-18-7-8-22(16)14-6-4-5-12(9-14)17-20-19-11(2)24-17/h4-10H,3H2,1-2H3
• InChIKey: QTFSLWRVROHCLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]phenyl}-5-methyl-1,3,4-thiadiazole
• IUPAC传统名: 2-{3-[2-(3-ethyl-1,2-oxazol-5-yl)imidazol-1-yl]phenyl}-5-methyl-1,3,4-thiadiazole
• 别名: 2-{3-[2-(3-ethylisoxazol-5-yl)-1H-imidazol-1-yl]phenyl}-5-methyl-1,3,4-thiadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7789176
• LogD (pH = 7.4): 2.8002343
• Log P: 2.8005142
• 摩尔折射率: 124.5194 cm^3
• 极化性: 36.23168 Å^3
• 极化表面积: 69.63 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: 3.4
• LOG S: -4.56
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4