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

• ChemBase编号: 508944
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)NC(C1CC1)C1CC1
• Canonical SMILES: O=C(NC(C1CC1)C1CC1)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H27N3O2/c29-22(26-25(20-10-11-20)21-12-13-21)14-15-23-27-28-24(30-23)16-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,20-21,25H,10-16H2,(H,26,29)
• InChIKey: PVMFCZNPZQKHFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.951105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5448978
• LogD (pH = 7.4): 3.544898
• Log P: 3.544898
• 摩尔折射率: 116.8895 cm^3
• 极化性: 45.909527 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -6.54
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 9