N-[(5-fluoro-2-methylphenyl)methyl]-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 372755
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: c1(nnc(o1)CCC(=O)NCc1c(ccc(c1)F)C)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)c1nnc(o1)CCC(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C21H22FN3O3/c1-14-8-9-17(22)12-16(14)13-23-18(26)10-11-19-24-25-21(28-19)20(27-2)15-6-4-3-5-7-15/h3-9,12,20H,10-11,13H2,1-2H3,(H,23,26)
• InChIKey: WHINDMZVAJVZMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methylphenyl)methyl]-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-[(5-fluoro-2-methylphenyl)methyl]-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-(5-fluoro-2-methylbenzyl)-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.278859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5853155
• LogD (pH = 7.4): 2.5853155
• Log P: 2.5853155
• 摩尔折射率: 104.1587 cm^3
• 极化性: 39.017883 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -5.17
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7