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

• ChemBase编号: 568659
• 分子式: C19H15F3N4O2S
• 平均质量: 420.4082096
• 单一同位素质量: 420.0867814
• SMILES: c1(n2c(nc(c2)c2cc(C(F)(F)F)ccc2)sc1)C(=O)N(C(c1nocc1)C)C
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)C(c1nocc1)C
• InChI: InChI=1S/C19H15F3N4O2S/c1-11(14-6-7-28-24-14)25(2)17(27)16-10-29-18-23-15(9-26(16)18)12-4-3-5-13(8-12)19(20,21)22/h3-11H,1-2H3
• InChIKey: ZFTDXNZMJUDVTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-N-methyl-6-[3-(trifluoromethyl)phenyl]imidazo[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): 3.659852
• LogD (pH = 7.4): 3.6614032
• Log P: 3.6614232
• 摩尔折射率: 113.0259 cm^3
• 极化性: 38.008167 Å^3
• 极化表面积: 63.64 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: 0
• Log P: 3.13
• LOG S: -5.95
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 4