3-(2H-1,3-benzodioxol-5-yl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-6-propyl-4H-chromen-4-one

• ChemBase编号: 182688
• 分子式: C23H25NO5
• 平均质量: 395.4483
• 单一同位素质量: 395.17327291
• SMILES: c12c(c(=O)c(c(o2)C)c2cc3c(OCO3)cc2)cc(c(c1CN(C)C)O)CCC
• Canonical SMILES: CCCc1cc2c(=O)c(c3ccc4c(c3)OCO4)c(oc2c(c1O)CN(C)C)C
• InChI: InChI=1S/C23H25NO5/c1-5-6-15-9-16-22(26)20(14-7-8-18-19(10-14)28-12-27-18)13(2)29-23(16)17(21(15)25)11-24(3)4/h7-10,25H,5-6,11-12H2,1-4H3
• InChIKey: NVCXJOMKWUGCGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-6-propyl-4H-chromen-4-one
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-6-propylchromen-4-one

登记号

• PubChem SID: 164238598
• PubChem CID: 1177175

理论计算性质

• Acid pKa: 5.555948
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6407626
• LogD (pH = 7.4): 2.8294513
• Log P: 2.8951974
• 摩尔折射率: 112.093 cm^3
• 极化性: 42.671013 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds