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

• ChemBase编号: 638071
• 分子式: C18H16N4O4S
• 平均质量: 384.40904
• 单一同位素质量: 384.08922601
• SMILES: c12nc(cn1ccs2)CNC(=O)c1nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C18H16N4O4S/c1-24-13-2-4-14(5-3-13)25-11-16-21-15(10-26-16)17(23)19-8-12-9-22-6-7-27-18(22)20-12/h2-7,9-10H,8,11H2,1H3,(H,19,23)
• InChIKey: CFBLRSFJGYXXAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.029356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4736099
• LogD (pH = 7.4): 1.4834152
• Log P: 1.4835509
• 摩尔折射率: 108.7813 cm^3
• 极化性: 36.967617 Å^3
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.34
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 6