3-ethyl-5-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazol-2-yl)-1,2-oxazole

• ChemBase编号: 457961
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c1(c2n(Cc3nc4n(c3)CCS4)ccn2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1Cc1cn2c(n1)SCC2
• InChI: InChI=1S/C14H15N5OS/c1-2-10-7-12(20-17-10)13-15-3-4-18(13)8-11-9-19-5-6-21-14(19)16-11/h3-4,7,9H,2,5-6,8H2,1H3
• InChIKey: ZSPWPYOJUOQREG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazol-2-yl)-1,2-oxazole
• IUPAC传统名: 3-ethyl-5-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}imidazol-2-yl)-1,2-oxazole
• 别名: 6-{[2-(3-ethylisoxazol-5-yl)-1H-imidazol-1-yl]methyl}-2,3-dihydroimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9257158
• LogD (pH = 7.4): 2.0109317
• Log P: 2.0120826
• 摩尔折射率: 91.9573 cm^3
• 极化性: 31.139372 Å^3
• 极化表面积: 61.67 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: 4
• 质子供体: 0
• Log P: 0.01
• LOG S: -2.72
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4