N-methyl-N-(1,2-oxazol-3-ylmethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 823577
• 分子式: C18H13F3N4O2S
• 平均质量: 406.3816296
• 单一同位素质量: 406.07113134
• SMILES: n12c(C(=O)N(Cc3nocc3)C)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)Cc1nocc1
• InChI: InChI=1S/C18H13F3N4O2S/c1-24(8-13-6-7-27-23-13)16(26)15-10-28-17-22-14(9-25(15)17)11-2-4-12(5-3-11)18(19,20)21/h2-7,9-10H,8H2,1H3
• InChIKey: PVCSSFJTDABRPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(3-isoxazolylmethyl)-N-methyl-6-[4-(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): 3.0910764
• LogD (pH = 7.4): 3.092639
• Log P: 3.0926588
• 摩尔折射率: 108.532 cm^3
• 极化性: 36.19145 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: 2.82
• LOG S: -5.58
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 4