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

• ChemBase编号: 218476
• 分子式: C20H25NO7
• 平均质量: 391.415
• 单一同位素质量: 391.16310215
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)O
• InChI: InChI=1S/C20H25NO7/c1-11-6-17(25)27-19-13-4-5-20(2,3)28-14(13)7-15(18(11)19)26-10-16(24)21-8-12(23)9-22/h6-7,12,22-23H,4-5,8-10H2,1-3H3,(H,21,24)
• InChIKey: WEYRSYWUQRXTOE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274386
• PubChem CID: 16408438

理论计算性质

• Acid pKa: 13.528655
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.52330035
• LogD (pH = 7.4): 0.52330005
• Log P: 0.52330035
• 摩尔折射率: 100.7829 cm^3
• 极化性: 39.04313 Å^3
• 极化表面积: 114.32 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