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

• ChemBase编号: 317785
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(C(=O)NC23CC4(CC(C2)CC(C3)C4)O)onc(c1)CCc1ccccc1
• Canonical SMILES: O=C(c1onc(c1)CCc1ccccc1)NC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C22H26N2O3/c25-20(19-9-18(24-27-19)7-6-15-4-2-1-3-5-15)23-21-10-16-8-17(11-21)13-22(26,12-16)14-21/h1-5,9,16-17,26H,6-8,10-14H2,(H,23,25)
• InChIKey: IFKJNWZVVBLTPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722023
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4457915
• LogD (pH = 7.4): 2.445774
• Log P: 2.4457924
• 摩尔折射率: 102.5223 cm^3
• 极化性: 39.132797 Å^3
• 极化表面积: 75.36 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: 3.12
• LOG S: -5.62
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5