methyl 2-[3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamido]acetate

• ChemBase编号: 358484
• 分子式: C16H16F3N3O4
• 平均质量: 371.3111496
• 单一同位素质量: 371.10929067
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O4/c1-25-15(24)9-20-12(23)5-6-13-21-22-14(26-13)8-10-3-2-4-11(7-10)16(17,18)19/h2-4,7H,5-6,8-9H2,1H3,(H,20,23)
• InChIKey: OKILQEICICXKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamido]acetate
• IUPAC传统名: methyl 2-[3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamido]acetate
• 别名: methyl N-(3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanoyl)glycinate

理论计算性质

JChem

• Acid pKa: 11.7223215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7784766
• LogD (pH = 7.4): 0.77845854
• Log P: 0.7784769
• 摩尔折射率: 85.0265 cm^3
• 极化性: 31.199812 Å^3
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.1
• LOG S: -4.88
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 7