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

• ChemBase编号: 568974
• 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)NCc1cc(c(cc1)C)F)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)c1nnc(o1)CCC(=O)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C21H22FN3O3/c1-14-8-9-15(12-17(14)22)13-23-18(26)10-11-19-24-25-21(28-19)20(27-2)16-6-4-3-5-7-16/h3-9,12,20H,10-11,13H2,1-2H3,(H,23,26)
• InChIKey: JTJYQXSPNLUBQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289173
• 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: 39.01935 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: 0.89
• LOG S: -5.31
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7