N-[2-(4-fluorophenyl)ethyl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 341083
• 分子式: C23H23FN4O2
• 平均质量: 406.4527232
• 单一同位素质量: 406.18050422
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1c[nH]c2c1cccc2)NCCc1ccc(cc1)F
• InChI: InChI=1S/C23H23FN4O2/c24-18-8-5-16(6-9-18)13-14-25-21(29)10-12-23-28-27-22(30-23)11-7-17-15-26-20-4-2-1-3-19(17)20/h1-6,8-9,15,26H,7,10-14H2,(H,25,29)
• InChIKey: VQGKPAZMCMRHRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.565794
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9759178
• LogD (pH = 7.4): 2.9759178
• Log P: 2.975918
• 摩尔折射率: 113.4706 cm^3
• 极化性: 43.41683 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -6.42
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 9