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

• ChemBase编号: 704429
• 分子式: C20H20F3N3O3
• 平均质量: 407.3863096
• 单一同位素质量: 407.14567618
• SMILES: C(C(F)(F)F)(c1occc1)NC(=O)CCc1nnc(o1)CCCc1ccccc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccco1)CCc1nnc(o1)CCCc1ccccc1
• InChI: InChI=1S/C20H20F3N3O3/c21-20(22,23)19(15-9-5-13-28-15)24-16(27)11-12-18-26-25-17(29-18)10-4-8-14-6-2-1-3-7-14/h1-3,5-7,9,13,19H,4,8,10-12H2,(H,24,27)
• InChIKey: FHOYTVHPPRAPBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]propanamide
• 别名: 3-[5-(3-phenylpropyl)-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: 8.429948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9650195
• LogD (pH = 7.4): 2.9313157
• Log P: 2.9654715
• 摩尔折射率: 99.5249 cm^3
• 极化性: 36.64558 Å^3
• 极化表面积: 81.16 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: 2.11
• LOG S: -5.96
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 9