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

• ChemBase编号: 556301
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(noc1CNC(=O)Cn1c(ncc1)c1ccccc1)C1CCCCC1
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C20H23N5O2/c26-17(14-25-12-11-21-20(25)16-9-5-2-6-10-16)22-13-18-23-19(24-27-18)15-7-3-1-4-8-15/h2,5-6,9-12,15H,1,3-4,7-8,13-14H2,(H,22,26)
• InChIKey: NICWBPNVIHNEPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.446515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.686665
• LogD (pH = 7.4): 3.2535641
• Log P: 3.272635
• 摩尔折射率: 112.1969 cm^3
• 极化性: 39.085083 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.94
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6