3-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}-3-(4-methoxynaphthalen-1-yl)propanoic acid

• ChemBase编号: 217131
• 分子式: C27H27NO8
• 平均质量: 493.50518
• 单一同位素质量: 493.17366683
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NC(c1c2c(c(cc1)OC)cccc2)CC(=O)O)(C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)C(CC(=O)O)NC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C27H27NO8/c1-27(2)13-21(30)26-20(29)10-15(11-23(26)36-27)35-14-24(31)28-19(12-25(32)33)17-8-9-22(34-3)18-7-5-4-6-16(17)18/h4-11,19,29H,12-14H2,1-3H3,(H,28,31)(H,32,33)
• InChIKey: QQBTVHISLTXTGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}-3-(4-methoxynaphthalen-1-yl)propanoic acid
• IUPAC传统名: 3-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamido}-3-(4-methoxynaphthalen-1-yl)propanoic acid

登记号

• PubChem SID: 164273041
• PubChem CID: 16407252

理论计算性质

• Acid pKa: 3.8891559
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.8070704
• LogD (pH = 7.4): 0.20264098
• Log P: 3.4232373
• 摩尔折射率: 129.3491 cm^3
• 极化性: 51.38155 Å^3
• 极化表面积: 131.39 Å^2
• 可自由旋转的化学键: 8
• 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