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

• ChemBase编号: 519482
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)NCc1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C21H22FN3O3/c1-27-18-7-3-4-15(13-18)8-10-20-24-25-21(28-20)11-9-19(26)23-14-16-5-2-6-17(22)12-16/h2-7,12-13H,8-11,14H2,1H3,(H,23,26)
• InChIKey: ASDXQXJHBBLTMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.159782
• 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: 38.93673 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: -5.18
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8