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

• ChemBase编号: 751437
• 分子式: C19H18F3N3O3
• 平均质量: 393.3597296
• 单一同位素质量: 393.13002611
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCCc1occc1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)NCCc1ccco1
• InChI: InChI=1S/C19H18F3N3O3/c20-19(21,22)14-4-1-3-13(11-14)12-18-25-24-17(28-18)7-6-16(26)23-9-8-15-5-2-10-27-15/h1-5,10-11H,6-9,12H2,(H,23,26)
• InChIKey: XZVVEGRRLGFYQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.528572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9992789
• LogD (pH = 7.4): 1.999279
• Log P: 1.999279
• 摩尔折射率: 96.0417 cm^3
• 极化性: 34.885624 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: 1.31
• LOG S: -5.67
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 8