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

• ChemBase编号: 476412
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCc1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C21H22FN3O3/c1-27-17-9-6-15(7-10-17)8-12-20-24-25-21(28-20)13-11-19(26)23-14-16-4-2-3-5-18(16)22/h2-7,9-10H,8,11-14H2,1H3,(H,23,26)
• InChIKey: NPHKGOODLNGIDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.172851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4308233
• LogD (pH = 7.4): 2.4308233
• Log P: 2.4308236
• 摩尔折射率: 104.0923 cm^3
• 极化性: 38.93598 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: 1.4
• LOG S: -5.04
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8