N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(4-phenylphenyl)acetamide

• ChemBase编号: 747804
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1c(noc1CCNC(=O)Cc1ccc(c2ccccc2)cc1)C1CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)c1ccccc1)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C21H21N3O2/c25-19(22-13-12-20-23-21(24-26-20)18-10-11-18)14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,22,25)
• InChIKey: MVHPLFXYLONGST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(4-phenylphenyl)acetamide
• IUPAC传统名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(4-phenylphenyl)acetamide
• 别名: 2-biphenyl-4-yl-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.273059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8505423
• LogD (pH = 7.4): 3.8505423
• Log P: 3.8505423
• 摩尔折射率: 100.4994 cm^3
• 极化性: 39.266834 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: 2.13
• LOG S: -3.55
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7