N-(2-oxo-2H-chromen-6-yl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 218528
• 分子式: C26H23NO6
• 平均质量: 445.46392
• 单一同位素质量: 445.15253746
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C26H23NO6/c1-14-18-11-16-8-9-26(2,3)33-21(16)13-22(18)32-25(30)19(14)12-23(28)27-17-5-6-20-15(10-17)4-7-24(29)31-20/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,27,28)
• InChIKey: JITNXFYEISQBGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-2H-chromen-6-yl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-(2-oxochromen-6-yl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164274438
• PubChem CID: 16408488

理论计算性质

• Acid pKa: 10.957954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8709834
• LogD (pH = 7.4): 3.8708649
• Log P: 3.8709848
• 摩尔折射率: 123.6528 cm^3
• 极化性: 46.476276 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 3
• 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