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

• ChemBase编号: 477403
• 分子式: C14H13N5OS
• 平均质量: 299.35092
• 单一同位素质量: 299.08408106
• SMILES: c1(c2n(Cc3nc4n(c3)ccs4)ccn2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1Cc1cn2c(n1)scc2
• InChI: InChI=1S/C14H13N5OS/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/h3-7,9H,2,8H2,1H3
• InChIKey: MNZIEKWROKBLOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-(1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazol-2-yl)-1,2-oxazole
• IUPAC传统名: 3-ethyl-5-(1-{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}imidazo[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): 1.7947938
• LogD (pH = 7.4): 1.8449539
• Log P: 1.8456246
• 摩尔折射率: 101.0938 cm^3
• 极化性: 30.046494 Å^3
• 极化表面积: 61.15 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: 1.99
• LOG S: -3.08
• 极化表面积: 61.15 Å^2
• 可自由旋转的化学键: 4