N-(2-hydroxyethyl)-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

• ChemBase编号: 217727
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCO)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: OCCNC(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C21H27NO6/c1-12-13(5-6-17(24)22-9-10-23)20(25)27-19-14-7-8-21(2,3)28-15(14)11-16(26-4)18(12)19/h11,23H,5-10H2,1-4H3,(H,22,24)
• InChIKey: QQUNBQXVWRGXQJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273637
• PubChem CID: 16407723

理论计算性质

• Acid pKa: 14.830358
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6400976
• LogD (pH = 7.4): 1.640098
• Log P: 1.6400981
• 摩尔折射率: 103.9603 cm^3
• 极化性: 40.21665 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