N-(3-hydroxyadamantan-1-yl)-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 382859
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: C12(NC(=O)c3ccc(OCC(=C)C)cc3)CC3(CC(C1)CC(C2)C3)O
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C21H27NO3/c1-14(2)12-25-18-5-3-17(4-6-18)19(23)22-20-8-15-7-16(9-20)11-21(24,10-15)13-20/h3-6,15-16,24H,1,7-13H2,2H3,(H,22,23)
• InChIKey: YALFCCWDXFQCPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxyadamantan-1-yl)-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-(3-hydroxyadamantan-1-yl)-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-(3-hydroxy-1-adamantyl)-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.596432
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5679069
• LogD (pH = 7.4): 2.567907
• Log P: 2.567907
• 摩尔折射率: 97.1963 cm^3
• 极化性: 37.807446 Å^3
• 极化表面积: 58.56 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: 3
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.68
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5