N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 408908
• 分子式: C18H16N4O3S
• 平均质量: 368.40964
• 单一同位素质量: 368.09431139
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCc1cc(no1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(c1)CNC(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C18H16N4O3S/c1-11-16(22-7-8-26-18(22)20-11)17(23)19-10-12-9-14(21-25-12)13-5-3-4-6-15(13)24-2/h3-9H,10H2,1-2H3,(H,19,23)
• InChIKey: JIWQJFPCMWQLGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-{[3-(2-methoxyphenyl)isoxazol-5-yl]methyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.430849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8025063
• LogD (pH = 7.4): 1.8033516
• Log P: 1.8033625
• 摩尔折射率: 109.116 cm^3
• 极化性: 37.493828 Å^3
• 极化表面积: 81.66 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.96
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5