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

• ChemBase编号: 710567
• 分子式: C27H30N2O3
• 平均质量: 430.5387
• 单一同位素质量: 430.22564283
• SMILES: C1(=NOC(C(=O)NC2C3CC4(CC2CC(C3)C4)O)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)C(c1ccccc1)c1ccccc1)NC1C2CC3CC1CC(C2)(C3)O
• InChI: InChI=1S/C27H30N2O3/c30-26(28-25-20-11-17-12-21(25)16-27(31,14-17)15-20)23-13-22(29-32-23)24(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,17,20-21,23-25,31H,11-16H2,(H,28,30)
• InChIKey: OFBNRUHNVAYVHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.525503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9050417
• LogD (pH = 7.4): 3.9103918
• Log P: 3.9104605
• 摩尔折射率: 121.7116 cm^3
• 极化性: 47.87415 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: 3.78
• LOG S: -5.45
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5