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

• ChemBase编号: 555527
• 分子式: C22H24FN3O3
• 平均质量: 397.4426632
• 单一同位素质量: 397.18016986
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NCc1c(ccc(c1)F)C
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C22H24FN3O3/c1-15-7-9-18(23)13-17(15)14-24-20(27)10-12-22-26-25-21(29-22)11-8-16-5-3-4-6-19(16)28-2/h3-7,9,13H,8,10-12,14H2,1-2H3,(H,24,27)
• InChIKey: KPMXPIOZNRJOOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.206811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9442449
• LogD (pH = 7.4): 2.9442449
• Log P: 2.9442449
• 摩尔折射率: 109.1335 cm^3
• 极化性: 40.696594 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: 1.85
• LOG S: -5.67
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8