2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(3-methoxypropyl)acetamide

• ChemBase编号: 224875
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)NCCCOC)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: COCCCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C26H29NO6/c1-26(2)11-10-18-20(33-26)15-21(31-16-22(28)27-12-7-13-30-3)24-19(14-23(29)32-25(18)24)17-8-5-4-6-9-17/h4-6,8-9,14-15H,7,10-13,16H2,1-3H3,(H,27,28)
• InChIKey: NIKNNZYUDOGDHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(3-methoxypropyl)acetamide
• IUPAC传统名: 2-({8,8-dimethyl-2-oxo-4-phenyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(3-methoxypropyl)acetamide

登记号

• PubChem SID: 164280785
• PubChem CID: 52905407

理论计算性质

• Acid pKa: 14.790248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9905255
• LogD (pH = 7.4): 2.9905255
• Log P: 2.9905255
• 摩尔折射率: 133.7077 cm^3
• 极化性: 47.999966 Å^3
• 极化表面积: 83.09 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