N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 388912
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c12nc(cn1CCS2)CNC(=O)c1onc(c1)CCc1ccccc1
• Canonical SMILES: O=C(c1onc(c1)CCc1ccccc1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C18H18N4O2S/c23-17(19-11-15-12-22-8-9-25-18(22)20-15)16-10-14(21-24-16)7-6-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2,(H,19,23)
• InChIKey: BYOBPBYBMWKPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(2-phenylethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.310391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4927576
• LogD (pH = 7.4): 2.534191
• Log P: 2.5347953
• 摩尔折射率: 97.6753 cm^3
• 极化性: 36.484375 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -5.89
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6