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

• ChemBase编号: 347159
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c19-18(20,21)13-5-3-4-12(10-13)11-17-24-23-16(26-17)9-8-15(25)22-14-6-1-2-7-14/h3-5,10,14H,1-2,6-9,11H2,(H,22,25)
• InChIKey: XTRCIHNSJUWLOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.842054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5093012
• LogD (pH = 7.4): 2.5093014
• Log P: 2.5093014
• 摩尔折射率: 90.586 cm^3
• 极化性: 33.1714 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -5.88
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6