N-[(2,3-difluoro-4-methylphenyl)methyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 587849
• 分子式: C21H21F2N3O2
• 平均质量: 385.4071464
• 单一同位素质量: 385.16018337
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NCc1c(c(c(cc1)C)F)F
• Canonical SMILES: O=C(NCc1ccc(c(c1F)F)C)CCc1nnc(o1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H21F2N3O2/c1-13-4-3-5-15(10-13)11-19-26-25-18(28-19)9-8-17(27)24-12-16-7-6-14(2)20(22)21(16)23/h3-7,10H,8-9,11-12H2,1-2H3,(H,24,27)
• InChIKey: LJFLHYRJWYZWFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methylphenyl)methyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-[(2,3-difluoro-4-methylphenyl)methyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-(2,3-difluoro-4-methylbenzyl)-3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.688056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3134708
• LogD (pH = 7.4): 3.3134706
• Log P: 3.3134708
• 摩尔折射率: 103.3269 cm^3
• 极化性: 37.873035 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -6.13
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7