3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]propanamide

• ChemBase编号: 364831
• 分子式: C19H24F3N3O3
• 平均质量: 399.4073696
• 单一同位素质量: 399.1769763
• SMILES: C(C(F)(F)F)(c1occc1)NC(=O)CCc1nnc(o1)CCC1CCCCC1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccco1)CCc1nnc(o1)CCC1CCCCC1
• InChI: InChI=1S/C19H24F3N3O3/c20-19(21,22)18(14-7-4-12-27-14)23-15(26)9-11-17-25-24-16(28-17)10-8-13-5-2-1-3-6-13/h4,7,12-13,18H,1-3,5-6,8-11H2,(H,23,26)
• InChIKey: ZYVJMVBPLHNYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]propanamide
• 别名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.38699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9881678
• LogD (pH = 7.4): 2.9511485
• Log P: 2.9886665
• 摩尔折射率: 95.9793 cm^3
• 极化性: 35.665585 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -5.86
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 8