5-(propan-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 352737
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: c1(noc(c1)C(C)C)C(=O)NC1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H20N2O2/c1-11(2)16-10-15(19-21-16)17(20)18-14-8-7-12-5-3-4-6-13(12)9-14/h3-6,10-11,14H,7-9H2,1-2H3,(H,18,20)
• InChIKey: SSXHRYRTIBALCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-(1,2,3,4-tetrahydro-2-naphthalenyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.515842
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.442373
• LogD (pH = 7.4): 3.4423702
• Log P: 3.442373
• 摩尔折射率: 82.1968 cm^3
• 极化性: 30.82828 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.73
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 3