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

• ChemBase编号: 182397
• 分子式: C28H28N2O4
• 平均质量: 456.53292
• 单一同位素质量: 456.20490739
• SMILES: c12c(c(c(c(c1CC(=O)Nc1ccccc1)O)C)NCc1ccccc1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(NCc3ccccc3)c(C)c(c(c2cc1OC)CC(=O)Nc1ccccc1)O
• InChI: InChI=1S/C28H28N2O4/c1-18-27(29-17-19-10-6-4-7-11-19)22-15-25(34-3)24(33-2)14-21(22)23(28(18)32)16-26(31)30-20-12-8-5-9-13-20/h4-15,29,32H,16-17H2,1-3H3,(H,30,31)
• InChIKey: UUYPYMRBRVLRJP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238307
• PubChem CID: 1068994

理论计算性质

• Acid pKa: 9.666172
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 5.124989
• LogD (pH = 7.4): 5.1241846
• Log P: 5.1265373
• 摩尔折射率: 136.848 cm^3
• 极化性: 52.298576 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds