N-[(4-fluorophenyl)methyl]-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

• ChemBase编号: 512507
• 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)N(Cc1ccc(F)cc1)C)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)c1nnc(o1)CCC(=O)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H22FN3O3/c1-25(14-15-8-10-17(22)11-9-15)19(26)13-12-18-23-24-21(28-18)20(27-2)16-6-4-3-5-7-16/h3-11,20H,12-14H2,1-2H3
• InChIKey: QBNAGXSWJJJTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• 别名: N-(4-fluorobenzyl)-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2955701
• LogD (pH = 7.4): 2.2955701
• Log P: 2.2955701
• 摩尔折射率: 104.0142 cm^3
• 极化性: 39.092556 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 0.4
• LOG S: -4.42
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7