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

• ChemBase编号: 214148
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCCCO)OC(CC1)(C)C
• Canonical SMILES: OCCCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C21H27NO6/c1-12-13(2)20(25)27-19-14-6-7-21(3,4)28-15(14)10-16(18(12)19)26-11-17(24)22-8-5-9-23/h10,23H,5-9,11H2,1-4H3,(H,22,24)
• InChIKey: UUYXFSCFUFRKOD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270058
• PubChem CID: 4869534

理论计算性质

• Acid pKa: 14.765553
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6091455
• LogD (pH = 7.4): 1.6091455
• Log P: 1.6091455
• 摩尔折射率: 104.0429 cm^3
• 极化性: 40.21614 Å^3
• 极化表面积: 94.09 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