8-{[bis(2-methoxyethyl)amino]methyl}-4-(6-chloro-2-oxo-2H-chromen-3-yl)-7-hydroxy-2H-chromen-2-one

• ChemBase编号: 210306
• 分子式: C25H24ClNO7
• 平均质量: 485.91356
• 单一同位素质量: 485.12412979
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Cl)c2c(c(c(cc2)O)CN(CCOC)CCOC)oc(=O)c1
• Canonical SMILES: COCCN(Cc1c(O)ccc2c1oc(=O)cc2c1cc2cc(Cl)ccc2oc1=O)CCOC
• InChI: InChI=1S/C25H24ClNO7/c1-31-9-7-27(8-10-32-2)14-20-21(28)5-4-17-18(13-23(29)34-24(17)20)19-12-15-11-16(26)3-6-22(15)33-25(19)30/h3-6,11-13,28H,7-10,14H2,1-2H3
• InChIKey: LUUFLDQMYSGUKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[bis(2-methoxyethyl)amino]methyl}-4-(6-chloro-2-oxo-2H-chromen-3-yl)-7-hydroxy-2H-chromen-2-one
• IUPAC传统名: 8-{[bis(2-methoxyethyl)amino]methyl}-4-(6-chloro-2-oxochromen-3-yl)-7-hydroxychromen-2-one

登记号

• PubChem SID: 164266216
• PubChem CID: 5579618

理论计算性质

• Acid pKa: 6.429558
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9347819
• LogD (pH = 7.4): 1.8176835
• Log P: 1.7810748
• 摩尔折射率: 128.1475 cm^3
• 极化性: 48.979527 Å^3
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 9
• 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