methyl 3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)-3-(4-methoxynaphthalen-1-yl)propanoate

• ChemBase编号: 226521
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c1(c(=O)[nH]c(cc1O)C)C(c1c2c(c(cc1)OC)cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)CC(c1ccc(c2c1cccc2)OC)c1c(O)cc([nH]c1=O)C
• InChI: InChI=1S/C21H21NO5/c1-12-10-17(23)20(21(25)22-12)16(11-19(24)27-3)14-8-9-18(26-2)15-7-5-4-6-13(14)15/h4-10,16H,11H2,1-3H3,(H2,22,23,25)
• InChIKey: CAKTZBDUVZVTIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)-3-(4-methoxynaphthalen-1-yl)propanoate
• IUPAC传统名: methyl 3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(4-methoxynaphthalen-1-yl)propanoate

登记号

• PubChem SID: 164282431
• PubChem CID: 71753686

理论计算性质

• Acid pKa: 8.900624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1827173
• LogD (pH = 7.4): 2.169398
• Log P: 2.1828897
• 摩尔折射率: 103.3073 cm^3
• 极化性: 40.14153 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6
• 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