2-(3-hydroxyadamantan-1-yl)-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 726309
• 分子式: C23H31NO3
• 平均质量: 369.49714
• 单一同位素质量: 369.23039386
• SMILES: C12(CC(=O)N(Cc3c(OC)cccc3)CC=C)CC3(CC(C2)CC(C1)C3)O
• Canonical SMILES: C=CCN(C(=O)CC12CC3CC(C1)CC(C2)(C3)O)Cc1ccccc1OC
• InChI: InChI=1S/C23H31NO3/c1-3-8-24(15-19-6-4-5-7-20(19)27-2)21(25)14-22-10-17-9-18(11-22)13-23(26,12-17)16-22/h3-7,17-18,26H,1,8-16H2,2H3
• InChIKey: DELIXYSGLRQHRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyadamantan-1-yl)-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-(3-hydroxyadamantan-1-yl)-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(3-hydroxy-1-adamantyl)-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9356627
• LogD (pH = 7.4): 2.9356644
• Log P: 2.9356647
• 摩尔折射率: 106.4737 cm^3
• 极化性: 41.707703 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.33
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7