5-hydroxy-7-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase编号: 218493
• 分子式: C18H23NO6
• 平均质量: 349.37832
• 单一同位素质量: 349.15253746
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)N1CCC(CC1)O)(C)C
• Canonical SMILES: OC1CCN(CC1)C(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C18H23NO6/c1-18(2)9-14(22)17-13(21)7-12(8-15(17)25-18)24-10-16(23)19-5-3-11(20)4-6-19/h7-8,11,20-21H,3-6,9-10H2,1-2H3
• InChIKey: VSCGNTMWMFAWIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-7-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC传统名: 5-hydroxy-7-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3H-1-benzopyran-4-one

登记号

• PubChem SID: 164274403
• PubChem CID: 16408454

理论计算性质

• Acid pKa: 9.876394
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6339132
• LogD (pH = 7.4): 0.63249534
• Log P: 0.63393134
• 摩尔折射率: 89.9899 cm^3
• 极化性: 34.892624 Å^3
• 极化表面积: 96.3 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: Derivatives & analogs of Natural Compounds