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

• ChemBase编号: 524620
• 分子式: C20H17F4N3O2
• 平均质量: 407.3614928
• 单一同位素质量: 407.12568968
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(NCc1ccccc1F)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H17F4N3O2/c21-16-7-2-1-5-14(16)12-25-17(28)8-9-18-26-27-19(29-18)11-13-4-3-6-15(10-13)20(22,23)24/h1-7,10H,8-9,11-12H2,(H,25,28)
• InChIKey: MKLITFZOLCLGGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.10218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0217745
• LogD (pH = 7.4): 3.0217745
• Log P: 3.0217745
• 摩尔折射率: 99.0018 cm^3
• 极化性: 35.844433 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -6.23
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7