N-(2,2-dimethyloxan-4-yl)-N-ethyl-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 343494
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: c1(nc(on1)CCC(=O)N(C1CC(OCC1)(C)C)CC)c1c(F)cccc1
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)C(=O)CCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C20H26FN3O3/c1-4-24(14-11-12-26-20(2,3)13-14)18(25)10-9-17-22-19(23-27-17)15-7-5-6-8-16(15)21/h5-8,14H,4,9-13H2,1-3H3
• InChIKey: RFGPKUBFKHXIPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.807896
• LogD (pH = 7.4): 2.8078961
• Log P: 2.8078961
• 摩尔折射率: 111.5323 cm^3
• 极化性: 38.68406 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.53
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6