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

• ChemBase编号: 822530
• 分子式: C21H21F2N3O3
• 平均质量: 401.4065464
• 单一同位素质量: 401.15509799
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCc1c(cc(cc1)F)F
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCc1ccc(cc1F)F
• InChI: InChI=1S/C21H21F2N3O3/c1-28-17-7-2-14(3-8-17)4-10-20-25-26-21(29-20)11-9-19(27)24-13-15-5-6-16(22)12-18(15)23/h2-3,5-8,12H,4,9-11,13H2,1H3,(H,24,27)
• InChIKey: VJSOPSPESDADHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.514863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5735254
• LogD (pH = 7.4): 2.5735252
• Log P: 2.5735254
• 摩尔折射率: 104.3087 cm^3
• 极化性: 38.67201 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: 1.54
• LOG S: -5.4
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8