ethyl 2-(N-methyl-1-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}formamido)acetate

• ChemBase编号: 567199
• 分子式: C16H15F3N2O3S
• 平均质量: 372.3621096
• 单一同位素质量: 372.07554801
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C16H15F3N2O3S/c1-3-24-13(22)8-21(2)15(23)12-9-25-14(20-12)10-4-6-11(7-5-10)16(17,18)19/h4-7,9H,3,8H2,1-2H3
• InChIKey: MLGSNIRPIXVFLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(N-methyl-1-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}formamido)acetate
• IUPAC传统名: ethyl 2-(N-methyl-1-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}formamido)acetate
• 别名: ethyl [methyl({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}carbonyl)amino]acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1991851
• LogD (pH = 7.4): 3.1991854
• Log P: 3.1991854
• 摩尔折射率: 96.4438 cm^3
• 极化性: 32.44203 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.63
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6