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

• ChemBase编号: 528214
• 分子式: C19H20F3N3O2
• 平均质量: 379.3762096
• 单一同位素质量: 379.15076156
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)CC=C
• InChI: InChI=1S/C19H20F3N3O2/c1-3-10-25(11-4-2)18(26)9-8-16-23-24-17(27-16)13-14-6-5-7-15(12-14)19(20,21)22/h3-7,12H,1-2,8-11,13H2
• InChIKey: MAWORSPYSVMIEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.840775
• LogD (pH = 7.4): 2.8407753
• Log P: 2.8407753
• 摩尔折射率: 97.3949 cm^3
• 极化性: 35.184242 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -5.01
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 9