4-(6-chloro-2-oxo-2H-chromen-3-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)-2H-chromen-2-one

• ChemBase编号: 209971
• 分子式: C23H18ClNO6
• 平均质量: 439.84512
• 单一同位素质量: 439.08226498
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Cl)c2c(c(CN3CCOCC3)c(cc2)O)oc(=O)c1
• Canonical SMILES: Clc1ccc2c(c1)cc(c(=O)o2)c1cc(=O)oc2c1ccc(c2CN1CCOCC1)O
• InChI: InChI=1S/C23H18ClNO6/c24-14-1-4-20-13(9-14)10-17(23(28)30-20)16-11-21(27)31-22-15(16)2-3-19(26)18(22)12-25-5-7-29-8-6-25/h1-4,9-11,26H,5-8,12H2
• InChIKey: BMMQZOXLNLHZPI-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-(morpholin-4-ylmethyl)-2H-chromen-2-one
• IUPAC传统名: 4-(6-chloro-2-oxochromen-3-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-2-one

登记号

• PubChem SID: 164265881
• PubChem CID: 5579046

理论计算性质

• Acid pKa: 6.2473335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7032644
• LogD (pH = 7.4): 2.1462934
• Log P: 2.2905543
• 摩尔折射率: 115.135 cm^3
• 极化性: 43.872223 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