N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 644911
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: c1(oc(nn1)CCC)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: CCCc1nnc(o1)NCC(c1ccc(cc1)F)N1CCCC1
• InChI: InChI=1S/C17H23FN4O/c1-2-5-16-20-21-17(23-16)19-12-15(22-10-3-4-11-22)13-6-8-14(18)9-7-13/h6-9,15H,2-5,10-12H2,1H3,(H,19,21)
• InChIKey: FAIGGUIJQTWLRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine
• 别名: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-5-propyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 11.168535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43346953
• LogD (pH = 7.4): 2.163767
• Log P: 2.731267
• 摩尔折射率: 90.3786 cm^3
• 极化性: 33.135056 Å^3
• 极化表面积: 54.19 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: 3.07
• LOG S: -3.14
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 7