N-methyl-N-(2-phenoxyethyl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide

• ChemBase编号: 379845
• 分子式: C22H22F3N3O3
• 平均质量: 433.4235896
• 单一同位素质量: 433.16132624
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N(CCOc1ccccc1)C
• Canonical SMILES: O=C(N(CCOc1ccccc1)C)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O3/c1-28(12-13-30-18-8-3-2-4-9-18)21(29)11-10-19-26-27-20(31-19)15-16-6-5-7-17(14-16)22(23,24)25/h2-9,14H,10-13,15H2,1H3
• InChIKey: MANSJWRWHXSEFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.022325
• LogD (pH = 7.4): 3.0223253
• Log P: 3.0223253
• 摩尔折射率: 109.6217 cm^3
• 极化性: 40.424797 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.44
• LOG S: -5.78
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5