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

• ChemBase编号: 704879
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(onc1CCN(C(=O)Cn1c(ncc1)c1ccccc1)C)C1CC1
• Canonical SMILES: O=C(N(CCc1noc(n1)C1CC1)C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-23(11-9-16-21-19(26-22-16)15-7-8-15)17(25)13-24-12-10-20-18(24)14-5-3-2-4-6-14/h2-6,10,12,15H,7-9,11,13H2,1H3
• InChIKey: AHPGDKJKFJHHKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8523465
• LogD (pH = 7.4): 2.4192197
• Log P: 2.4382846
• 摩尔折射率: 107.99 cm^3
• 极化性: 37.24762 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 0.52
• LOG S: -2.21
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7