3-(2-ethylphenoxy)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azetidine-1-carboxamide

• ChemBase编号: 759896
• 分子式: C15H15F3N4O2S
• 平均质量: 372.3654096
• 单一同位素质量: 372.0867814
• SMILES: c1(sc(NC(=O)N2CC(C2)Oc2c(CC)cccc2)nn1)C(F)(F)F
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)Nc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N4O2S/c1-2-9-5-3-4-6-11(9)24-10-7-22(8-10)14(23)19-13-21-20-12(25-13)15(16,17)18/h3-6,10H,2,7-8H2,1H3,(H,19,21,23)
• InChIKey: HPSSXTLRJWFUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylphenoxy)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azetidine-1-carboxamide
• IUPAC传统名: 3-(2-ethylphenoxy)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azetidine-1-carboxamide
• 别名: 3-(2-ethylphenoxy)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.162196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.529725
• LogD (pH = 7.4): 3.5290213
• Log P: 3.5297341
• 摩尔折射率: 87.5421 cm^3
• 极化性: 31.47714 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 3.54
• LOG S: -4.93
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4