2-(3-hydroxyadamantan-1-yl)-N-methyl-N-[3-(2-methylphenoxy)propyl]acetamide

• ChemBase编号: 650657
• 分子式: C23H33NO3
• 平均质量: 371.51302
• 单一同位素质量: 371.24604392
• SMILES: C12(CC(=O)N(CCCOc3c(C)cccc3)C)CC3(CC(C2)CC(C1)C3)O
• Canonical SMILES: O=C(N(CCCOc1ccccc1C)C)CC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C23H33NO3/c1-17-6-3-4-7-20(17)27-9-5-8-24(2)21(25)15-22-11-18-10-19(12-22)14-23(26,13-18)16-22/h3-4,6-7,18-19,26H,5,8-16H2,1-2H3
• InChIKey: BNHFQAXXMIMERQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyadamantan-1-yl)-N-methyl-N-[3-(2-methylphenoxy)propyl]acetamide
• IUPAC传统名: 2-(3-hydroxyadamantan-1-yl)-N-methyl-N-[3-(2-methylphenoxy)propyl]acetamide
• 别名: 2-(3-hydroxy-1-adamantyl)-N-methyl-N-[3-(2-methylphenoxy)propyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.855042
• LogD (pH = 7.4): 2.8550436
• Log P: 2.8550436
• 摩尔折射率: 106.694 cm^3
• 极化性: 41.876472 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: 3.49
• LOG S: -4.89
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7