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

• ChemBase编号: 742917
• 分子式: C18H16N4OS
• 平均质量: 336.41084
• 单一同位素质量: 336.10448215
• SMILES: c1(c2n(Cc3c(ncs3)c3ccccc3)ccn2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1Cc1scnc1c1ccccc1
• InChI: InChI=1S/C18H16N4OS/c1-2-14-10-15(23-21-14)18-19-8-9-22(18)11-16-17(20-12-24-16)13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3
• InChIKey: OBTFGCWEHVDAMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.728026
• LogD (pH = 7.4): 3.7679179
• Log P: 3.7684557
• 摩尔折射率: 103.9183 cm^3
• 极化性: 37.088318 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.09
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5