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

• ChemBase编号: 209437
• 分子式: C25H22ClNO5
• 平均质量: 451.89888
• 单一同位素质量: 451.11865049
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Cl)c2c(c(CN3CCC(CC3)C)c(cc2)O)oc(=O)c1
• Canonical SMILES: CC1CCN(CC1)Cc1c(O)ccc2c1oc(=O)cc2c1cc2cc(Cl)ccc2oc1=O
• InChI: InChI=1S/C25H22ClNO5/c1-14-6-8-27(9-7-14)13-20-21(28)4-3-17-18(12-23(29)32-24(17)20)19-11-15-10-16(26)2-5-22(15)31-25(19)30/h2-5,10-12,14,28H,6-9,13H2,1H3
• InChIKey: KVVZABZALBQVQD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265347
• PubChem CID: 6216740

理论计算性质

• Acid pKa: 6.4406295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9800621
• LogD (pH = 7.4): 2.8941538
• Log P: 2.9172773
• 摩尔折射率: 122.7511 cm^3
• 极化性: 46.82502 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