N-(dicyclopropylmethyl)-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 385319
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: n1c(oc(n1)CCC(=O)NC(C1CC1)C1CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(NC(C1CC1)C1CC1)CCc1nnc(o1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H25N3O2/c28-21(25-23(18-8-9-18)19-10-11-19)14-15-22-26-27-24(29-22)20-12-6-17(7-13-20)16-4-2-1-3-5-16/h1-7,12-13,18-19,23H,8-11,14-15H2,(H,25,28)
• InChIKey: YVKGLIKFPGHECK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-(dicyclopropylmethyl)-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: 3-[5-(4-biphenylyl)-1,3,4-oxadiazol-2-yl]-N-(dicyclopropylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.379258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6122634
• LogD (pH = 7.4): 3.6122637
• Log P: 3.6122637
• 摩尔折射率: 122.8285 cm^3
• 极化性: 44.853592 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -6.69
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8