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

• ChemBase编号: 512346
• 分子式: C22H24FN3O3
• 平均质量: 397.4426632
• 单一同位素质量: 397.18016986
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCCc1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C22H24FN3O3/c1-28-19-8-5-16(6-9-19)7-11-21-25-26-22(29-21)12-10-20(27)24-14-13-17-3-2-4-18(23)15-17/h2-6,8-9,15H,7,10-14H2,1H3,(H,24,27)
• InChIKey: BCKXFEYNDWJNEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.440109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7194846
• LogD (pH = 7.4): 2.7194846
• Log P: 2.7194846
• 摩尔折射率: 108.8473 cm^3
• 极化性: 40.771896 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -5.68
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 9