4-(6-chloro-2-oxo-2H-chromen-3-yl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-2H-chromen-2-one

• ChemBase编号: 210669
• 分子式: C26H24ClNO5
• 平均质量: 465.92546
• 单一同位素质量: 465.13430055
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Cl)c2c(c(CN3CC(CC(C3)C)C)c(cc2)O)oc(=O)c1
• Canonical SMILES: CC1CN(CC(C1)C)Cc1c(O)ccc2c1oc(=O)cc2c1cc2cc(Cl)ccc2oc1=O
• InChI: InChI=1S/C26H24ClNO5/c1-14-7-15(2)12-28(11-14)13-21-22(29)5-4-18-19(10-24(30)33-25(18)21)20-9-16-8-17(27)3-6-23(16)32-26(20)31/h3-6,8-10,14-15,29H,7,11-13H2,1-2H3
• InChIKey: QEPAAFOSILKOCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-chloro-2-oxo-2H-chromen-3-yl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-2H-chromen-2-one
• IUPAC传统名: 4-(6-chloro-2-oxochromen-3-yl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one

登记号

• PubChem SID: 164266579
• PubChem CID: 6216896

理论计算性质

• Acid pKa: 6.1053424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.676525
• LogD (pH = 7.4): 3.3436155
• Log P: 3.3577294
• 摩尔折射率: 127.1457 cm^3
• 极化性: 48.662548 Å^3
• 极化表面积: 76.07 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