2-[4-(butylamino)-2-hydroxy-6,7-dimethoxy-3-methylnaphthalen-1-yl]-N-phenylacetamide

• ChemBase编号: 182528
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: c12c(c(c(c(c1CC(=O)Nc1ccccc1)O)C)NCCCC)cc(c(c2)OC)OC
• Canonical SMILES: CCCCNc1c(C)c(O)c(c2c1cc(OC)c(c2)OC)CC(=O)Nc1ccccc1
• InChI: InChI=1S/C25H30N2O4/c1-5-6-12-26-24-16(2)25(29)20(15-23(28)27-17-10-8-7-9-11-17)18-13-21(30-3)22(31-4)14-19(18)24/h7-11,13-14,26,29H,5-6,12,15H2,1-4H3,(H,27,28)
• InChIKey: WAYZJIWUJLBUKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(butylamino)-2-hydroxy-6,7-dimethoxy-3-methylnaphthalen-1-yl]-N-phenylacetamide
• IUPAC传统名: 2-[4-(butylamino)-2-hydroxy-6,7-dimethoxy-3-methylnaphthalen-1-yl]-N-phenylacetamide

登记号

• PubChem SID: 164238438
• PubChem CID: 1753748

理论计算性质

• Acid pKa: 9.671782
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.7008376
• LogD (pH = 7.4): 4.723323
• Log P: 4.7259636
• 摩尔折射率: 126.109 cm^3
• 极化性: 48.21767 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds