6-(4-chlorophenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 653036
• 分子式: C18H15ClN4O2S
• 平均质量: 386.8553
• 单一同位素质量: 386.06042442
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)Cl)sc1)C(=O)N(C(c1nocc1)C)C
• Canonical SMILES: CC(N(C(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)C)c1ccon1
• InChI: InChI=1S/C18H15ClN4O2S/c1-11(14-7-8-25-21-14)22(2)17(24)16-10-26-18-20-15(9-23(16)18)12-3-5-13(19)6-4-12/h3-11H,1-2H3
• InChIKey: LPFDATRGAHMYHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-[1-(3-isoxazolyl)ethyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3860352
• LogD (pH = 7.4): 3.3875992
• Log P: 3.3876193
• 摩尔折射率: 111.857 cm^3
• 极化性: 38.764008 Å^3
• 极化表面积: 63.64 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: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -5.18
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 4