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

• ChemBase编号: 437551
• 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)NCCc1cc(F)ccc1)C(c1ccccc1)OC
• Canonical SMILES: COC(c1nnc(o1)CCC(=O)NCCc1cccc(c1)F)c1ccccc1
• InChI: InChI=1S/C21H22FN3O3/c1-27-20(16-7-3-2-4-8-16)21-25-24-19(28-21)11-10-18(26)23-13-12-15-6-5-9-17(22)14-15/h2-9,14,20H,10-13H2,1H3,(H,23,26)
• InChIKey: QWUUKWGQRYBKFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3605554
• LogD (pH = 7.4): 2.3605552
• Log P: 2.3605554
• 摩尔折射率: 103.8725 cm^3
• 极化性: 39.094543 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -5.33
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8