N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 730584
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(onc1CCNC(=O)Cn1c(ncc1)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c27-19(15-26-14-13-23-20(26)16-7-3-1-4-8-16)22-12-11-18-24-21(28-25-18)17-9-5-2-6-10-17/h1-10,13-14H,11-12,15H2,(H,22,27)
• InChIKey: RHUUWRKCDRYTOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(2-phenylimidazol-1-yl)acetamide
• 别名: 2-(2-phenyl-1H-imidazol-1-yl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.103623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7448695
• LogD (pH = 7.4): 3.3117728
• Log P: 3.33084
• 摩尔折射率: 126.355 cm^3
• 极化性: 40.961517 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.99
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7