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

• ChemBase编号: 336461
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)NCC1CC1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1)NCC1CC1
• InChI: InChI=1S/C22H23N3O2/c26-20(23-15-17-6-7-17)12-13-21-24-25-22(27-21)14-16-8-10-19(11-9-16)18-4-2-1-3-5-18/h1-5,8-11,17H,6-7,12-15H2,(H,23,26)
• InChIKey: GKSQGXXRXBZIIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9387455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7045536
• LogD (pH = 7.4): 2.7045536
• Log P: 2.7045536
• 摩尔折射率: 105.2773 cm^3
• 极化性: 41.110077 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: 1.79
• LOG S: -5.73
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8