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

• ChemBase编号: 181932
• 分子式: C20H19NO5
• 平均质量: 353.36856
• 单一同位素质量: 353.12632271
• SMILES: c1(c(=O)c2c(c(c(cc2)O)CN(C)C)oc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CN(Cc1c(O)ccc2c1occ(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H19NO5/c1-21(2)10-14-16(22)5-4-13-19(23)15(11-26-20(13)14)12-3-6-17-18(9-12)25-8-7-24-17/h3-6,9,11,22H,7-8,10H2,1-2H3
• InChIKey: IYPYOSNUSXBFTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(dimethylamino)methyl]-7-hydroxy-4H-chromen-4-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one

登记号

• PubChem SID: 164237842
• PubChem CID: 5530165

理论计算性质

• Acid pKa: 5.3110995
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0091149
• LogD (pH = 7.4): 1.0821118
• Log P: 1.1542826
• 摩尔折射率: 97.2212 cm^3
• 极化性: 37.2331 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 3
• 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