N-{2-[bis(propan-2-yl)amino]ethyl}-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 851494
• 分子式: C19H27FN4O2
• 平均质量: 362.4416832
• 单一同位素质量: 362.21180434
• SMILES: c1(nc(on1)CCC(=O)NCCN(C(C)C)C(C)C)c1c(F)cccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1F)NCCN(C(C)C)C(C)C
• InChI: InChI=1S/C19H27FN4O2/c1-13(2)24(14(3)4)12-11-21-17(25)9-10-18-22-19(23-26-18)15-7-5-6-8-16(15)20/h5-8,13-14H,9-12H2,1-4H3,(H,21,25)
• InChIKey: BHWMJCYANTVPFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.974257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24910358
• LogD (pH = 7.4): 1.0712138
• Log P: 3.2642848
• 摩尔折射率: 110.7084 cm^3
• 极化性: 38.380505 Å^3
• 极化表面积: 71.26 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: 2.71
• LOG S: -4.15
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 9