8-[(dimethylamino)methyl]-9-hydroxy-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-5-one

• ChemBase编号: 190200
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: c12c(c3c(oc1=O)cc(c(c3)O)CN(C)C)CCCN2
• Canonical SMILES: CN(Cc1cc2oc(=O)c3c(c2cc1O)CCCN3)C
• InChI: InChI=1S/C15H18N2O3/c1-17(2)8-9-6-13-11(7-12(9)18)10-4-3-5-16-14(10)15(19)20-13/h6-7,16,18H,3-5,8H2,1-2H3
• InChIKey: MIEZLWPYHYOCTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(dimethylamino)methyl]-9-hydroxy-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-5-one
• IUPAC传统名: 8-[(dimethylamino)methyl]-9-hydroxy-1H,2H,3H,4H-chromeno[3,4-b]pyridin-5-one

登记号

• PubChem SID: 164246110
• PubChem CID: 750076

理论计算性质

• Acid pKa: 8.027329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7554976
• LogD (pH = 7.4): -0.1067114
• Log P: 0.38311636
• 摩尔折射率: 77.6231 cm^3
• 极化性: 29.282661 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2
• 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