N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 780018
• 分子式: C19H16F3N3O3
• 平均质量: 391.3438496
• 单一同位素质量: 391.11437605
• SMILES: c1(nc(on1)CCC(=O)NCc1c(c(ccc1F)OC)F)c1c(F)cccc1
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)CCc1onc(n1)c1ccccc1F)F
• InChI: InChI=1S/C19H16F3N3O3/c1-27-15-7-6-14(21)12(18(15)22)10-23-16(26)8-9-17-24-19(25-28-17)11-4-2-3-5-13(11)20/h2-7H,8-10H2,1H3,(H,23,26)
• InChIKey: KZIMIPXTMYGYGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-(2,6-difluoro-3-methoxybenzyl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.207436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5665584
• LogD (pH = 7.4): 3.566558
• Log P: 3.5665584
• 摩尔折射率: 105.8631 cm^3
• 极化性: 35.595535 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.28
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7