7-hydroxy-8-(morpholin-4-ylmethyl)-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase编号: 210642
• 分子式: C23H19NO6
• 平均质量: 405.40006
• 单一同位素质量: 405.12123733
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(c(CN3CCOCC3)c(cc2)O)oc(=O)c1
• Canonical SMILES: O=c1cc(c2cc3ccccc3oc2=O)c2c(o1)c(CN1CCOCC1)c(cc2)O
• InChI: InChI=1S/C23H19NO6/c25-19-6-5-15-16(17-11-14-3-1-2-4-20(14)29-23(17)27)12-21(26)30-22(15)18(19)13-24-7-9-28-10-8-24/h1-6,11-12,25H,7-10,13H2
• InChIKey: UZHHMQJLLLXPIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-8-(morpholin-4-ylmethyl)-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-8-(morpholin-4-ylmethyl)-4-(2-oxochromen-3-yl)chromen-2-one

登记号

• PubChem SID: 164266552
• PubChem CID: 5580099

理论计算性质

• Acid pKa: 6.2473407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0992188
• LogD (pH = 7.4): 1.5422564
• Log P: 1.6865157
• 摩尔折射率: 110.3302 cm^3
• 极化性: 41.975136 Å^3
• 极化表面积: 85.3 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