8-(azepan-1-ylmethyl)-4-(6-bromo-2-oxo-2H-chromen-3-yl)-7-hydroxy-2H-chromen-2-one

• ChemBase编号: 210615
• 分子式: C25H22BrNO5
• 平均质量: 496.34988
• 单一同位素质量: 495.06813481
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Br)c2c(c(CN3CCCCCC3)c(cc2)O)oc(=O)c1
• Canonical SMILES: Brc1ccc2c(c1)cc(c(=O)o2)c1cc(=O)oc2c1ccc(c2CN1CCCCCC1)O
• InChI: InChI=1S/C25H22BrNO5/c26-16-5-8-22-15(11-16)12-19(25(30)31-22)18-13-23(29)32-24-17(18)6-7-21(28)20(24)14-27-9-3-1-2-4-10-27/h5-8,11-13,28H,1-4,9-10,14H2
• InChIKey: FWXRVFFMENMJGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(azepan-1-ylmethyl)-4-(6-bromo-2-oxo-2H-chromen-3-yl)-7-hydroxy-2H-chromen-2-one
• IUPAC传统名: 8-(azepan-1-ylmethyl)-4-(6-bromo-2-oxochromen-3-yl)-7-hydroxychromen-2-one

登记号

• PubChem SID: 164266525
• PubChem CID: 5580086

理论计算性质

• Acid pKa: 6.441135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2917325
• LogD (pH = 7.4): 3.2069943
• Log P: 3.2347517
• 摩尔折射率: 125.6215 cm^3
• 极化性: 47.70611 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