N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 444003
• 分子式: C19H15F3N4O2S
• 平均质量: 420.4082096
• 单一同位素质量: 420.0867814
• SMILES: n12c(C(=O)N(Cc3onc(c3)C)C)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H15F3N4O2S/c1-11-6-14(28-24-11)8-25(2)17(27)16-10-29-18-23-15(9-26(16)18)12-4-3-5-13(7-12)19(20,21)22/h3-7,9-10H,8H2,1-2H3
• InChIKey: BSUDSBGQRGYXJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-methyl-N-[(3-methyl-5-isoxazolyl)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): 3.0609727
• LogD (pH = 7.4): 3.0625384
• Log P: 3.0625582
• 摩尔折射率: 113.5232 cm^3
• 极化性: 37.934677 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: 3.32
• LOG S: -6.22
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 4