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

• ChemBase编号: 388763
• 分子式: C18H22F3N3O3
• 平均质量: 385.3807896
• 单一同位素质量: 385.16132624
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C18H22F3N3O3/c1-3-14(11-26-2)22-15(25)7-8-16-23-24-17(27-16)10-12-5-4-6-13(9-12)18(19,20)21/h4-6,9,14H,3,7-8,10-11H2,1-2H3,(H,22,25)
• InChIKey: SGRBLMWNPTWKLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.785802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0467212
• LogD (pH = 7.4): 2.0467215
• Log P: 2.0467215
• 摩尔折射率: 94.1591 cm^3
• 极化性: 34.63312 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -4.99
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7