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

• ChemBase编号: 633941
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C16H22N4O3/c1-10(2)13-9-12(19-22-13)15(21)17-8-7-14-18-16(23-20-14)11-5-3-4-6-11/h9-11H,3-8H2,1-2H3,(H,17,21)
• InChIKey: QYLYKKHOGFLGLJ-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-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-isopropyl-3-isoxazolecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.73

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.397559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8385334
• LogD (pH = 7.4): 2.8385296
• Log P: 2.8385334
• 摩尔折射率: 85.7291 cm^3
• 极化性: 31.481647 Å^3
• 极化表面积: 94.05 Å^2