2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]-N-(4-methoxyphenyl)acetamide

• ChemBase编号: 186571
• 分子式: C23H29NO3
• 平均质量: 367.48126
• 单一同位素质量: 367.21474379
• SMILES: C1(CC(=O)Nc2ccc(cc2)OC)(c2ccc(cc2)C)CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC1(CCOC(C1)(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C23H29NO3/c1-17-5-7-18(8-6-17)23(13-14-27-22(2,3)16-23)15-21(25)24-19-9-11-20(26-4)12-10-19/h5-12H,13-16H2,1-4H3,(H,24,25)
• InChIKey: ZLPJWVDXNJJBLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]-N-(4-methoxyphenyl)acetamide
• IUPAC传统名: 2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]-N-(4-methoxyphenyl)acetamide

登记号

• PubChem SID: 164242481
• PubChem CID: 3145039

理论计算性质

• Acid pKa: 14.741144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3073163
• LogD (pH = 7.4): 4.3073163
• Log P: 4.3073163
• 摩尔折射率: 109.3783 cm^3
• 极化性: 41.941345 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds