N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 738773
• 分子式: C16H12F3N3O2S
• 平均质量: 367.3455896
• 单一同位素质量: 367.0602323
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N(Cc1oncc1)C
• Canonical SMILES: CN(C(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F)Cc1ccno1
• InChI: InChI=1S/C16H12F3N3O2S/c1-22(8-12-6-7-20-24-12)15(23)13-9-25-14(21-13)10-2-4-11(5-3-10)16(17,18)19/h2-7,9H,8H2,1H3
• InChIKey: CMQXPLMFNRZWFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• 别名: N-(5-isoxazolylmethyl)-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.227519
• LogD (pH = 7.4): 3.2275198
• Log P: 3.2275198
• 摩尔折射率: 96.7736 cm^3
• 极化性: 31.722952 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.64
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5