N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 326908
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H20N4O3/c24-18(15-12-16(25-22-15)13-6-2-1-3-7-13)20-11-10-17-21-19(26-23-17)14-8-4-5-9-14/h1-3,6-7,12,14H,4-5,8-11H2,(H,20,24)
• InChIKey: ZPBYLLZGGJNVAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.74516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3404806
• LogD (pH = 7.4): 3.340479
• Log P: 3.3404808
• 摩尔折射率: 96.5975 cm^3
• 极化性: 36.906677 Å^3
• 极化表面积: 94.05 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: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.47
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6