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

• ChemBase编号: 568683
• 分子式: C18H20F3N3O4
• 平均质量: 399.3643096
• 单一同位素质量: 399.1405908
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H20F3N3O4/c1-3-27-17(26)11-24(2)16(25)8-7-14-22-23-15(28-14)10-12-5-4-6-13(9-12)18(19,20)21/h4-6,9H,3,7-8,10-11H2,1-2H3
• InChIKey: IEVBVYYYWMTXDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3589609
• LogD (pH = 7.4): 1.3589609
• Log P: 1.3589609
• 摩尔折射率: 94.6718 cm^3
• 极化性: 34.805443 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.06
• LOG S: -4.75
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 7