N-(5-hydroxyadamantan-2-yl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 371247
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C1(C(=O)NC2C3CC4(CC2CC(C3)C4)O)ON=C(C1)CCc1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)CCc1ccccc1)NC1C2CC3CC1CC(C2)(C3)O
• InChI: InChI=1S/C22H28N2O3/c25-21(19-10-18(24-27-19)7-6-14-4-2-1-3-5-14)23-20-16-8-15-9-17(20)13-22(26,11-15)12-16/h1-5,15-17,19-20,26H,6-13H2,(H,23,25)
• InChIKey: QHAXUALORBMGOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-hydroxyadamantan-2-yl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(5-hydroxyadamantan-2-yl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-(5-hydroxy-2-adamantyl)-3-(2-phenylethyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.530203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.663928
• LogD (pH = 7.4): 2.6780558
• Log P: 2.6782389
• 摩尔折射率: 101.6431 cm^3
• 极化性: 40.05303 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.43
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5