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

• ChemBase编号: 206049
• 分子式: C26H25NO5
• 平均质量: 431.4804
• 单一同位素质量: 431.17327291
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(c(c(c(c2)CN2CC(CCC2)C)O)C)oc(=O)c1
• Canonical SMILES: CC1CCCN(C1)Cc1cc2c(cc(=O)oc2c(c1O)C)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C26H25NO5/c1-15-6-5-9-27(13-15)14-18-11-20-19(12-23(28)32-25(20)16(2)24(18)29)21-10-17-7-3-4-8-22(17)31-26(21)30/h3-4,7-8,10-12,15,29H,5-6,9,13-14H2,1-2H3
• InChIKey: BKKAOFOFKUVIMN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261959
• PubChem CID: 5903785

理论计算性质

• Acid pKa: 6.8932505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.567601
• LogD (pH = 7.4): 2.7873263
• Log P: 2.8672454
• 摩尔折射率: 122.9105 cm^3
• 极化性: 46.713615 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