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

• ChemBase编号: 218688
• 分子式: C26H29NO7
• 平均质量: 467.51096
• 单一同位素质量: 467.19440227
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)N(CC(O)CO)C)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: OCC(CN(C(=O)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1)C)O
• InChI: InChI=1S/C26H29NO7/c1-26(2)10-9-18-20(34-26)12-21(32-15-22(30)27(3)13-17(29)14-28)24-19(11-23(31)33-25(18)24)16-7-5-4-6-8-16/h4-8,11-12,17,28-29H,9-10,13-15H2,1-3H3
• InChIKey: UJILHNOKPXAHHA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274598
• PubChem CID: 16408640

理论计算性质

• Acid pKa: 13.981916
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8807803
• LogD (pH = 7.4): 1.8807803
• Log P: 1.8807803
• 摩尔折射率: 134.9503 cm^3
• 极化性: 48.569885 Å^3
• 极化表面积: 105.53 Å^2
• 可自由旋转的化学键: 7
• 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