2-(1H-1,3-benzodiazol-1-ylmethyl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 481331
• 分子式: C18H14N6O2S
• 平均质量: 378.40776
• 单一同位素质量: 378.08989472
• SMILES: c12nc(cn1ccs2)CNC(=O)c1nc(oc1)Cn1cnc2c1cccc2
• Canonical SMILES: O=C(c1coc(n1)Cn1cnc2c1cccc2)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C18H14N6O2S/c25-17(19-7-12-8-23-5-6-27-18(23)21-12)14-10-26-16(22-14)9-24-11-20-13-3-1-2-4-15(13)24/h1-6,8,10-11H,7,9H2,(H,19,25)
• InChIKey: ALZRNMBOZLYZDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-ylmethyl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,3-oxazole-4-carboxamide
• 别名: 2-(1H-benzimidazol-1-ylmethyl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0213028
• LogD (pH = 7.4): 1.3032154
• Log P: 1.3088276
• 摩尔折射率: 109.6621 cm^3
• 极化性: 37.93328 Å^3
• 极化表面积: 90.25 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: 7
• 质子供体: 1
• Log P: 1.63
• LOG S: -4.87
• 极化表面积: 90.25 Å^2
• 可自由旋转的化学键: 5