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

• ChemBase编号: 342109
• 分子式: C21H21F2N3O3
• 平均质量: 401.4065464
• 单一同位素质量: 401.15509799
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)NCc1c(c(F)ccc1)F
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C21H21F2N3O3/c1-28-16-6-2-4-14(12-16)8-10-19-25-26-20(29-19)11-9-18(27)24-13-15-5-3-7-17(22)21(15)23/h2-7,12H,8-11,13H2,1H3,(H,24,27)
• InChIKey: YMKDDLACGWATHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.500078
• 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: 38.67053 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: 1.47
• LOG S: -6.16
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8