8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-4-(8-methoxy-2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase编号: 204693
• 分子式: C27H27NO6
• 平均质量: 461.50638
• 单一同位素质量: 461.18383759
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(c(CN3C(CC)CCCC3)c(cc2)O)oc(=O)c1
• Canonical SMILES: CCC1CCCCN1Cc1c(O)ccc2c1oc(=O)cc2c1cc2cccc(c2oc1=O)OC
• InChI: InChI=1S/C27H27NO6/c1-3-17-8-4-5-12-28(17)15-21-22(29)11-10-18-19(14-24(30)33-26(18)21)20-13-16-7-6-9-23(32-2)25(16)34-27(20)31/h6-7,9-11,13-14,17,29H,3-5,8,12,15H2,1-2H3
• InChIKey: FXAHGALVUUIDKP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260603
• PubChem CID: 6040592

理论计算性质

• Acid pKa: 6.093898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1334786
• LogD (pH = 7.4): 2.7922122
• Log P: 2.805627
• 摩尔折射率: 128.8037 cm^3
• 极化性: 49.313835 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 5
• 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