4-{[bis(2-methoxyethyl)amino]methyl}-6-hydroxy-7-phenyl-2H-chromen-2-one

• ChemBase编号: 207690
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)c1ccccc1)CN(CCOC)CCOC
• Canonical SMILES: COCCN(Cc1cc(=O)oc2c1cc(O)c(c2)c1ccccc1)CCOC
• InChI: InChI=1S/C22H25NO5/c1-26-10-8-23(9-11-27-2)15-17-12-22(25)28-21-14-18(20(24)13-19(17)21)16-6-4-3-5-7-16/h3-7,12-14,24H,8-11,15H2,1-2H3
• InChIKey: IMMYOBHEIKEFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[bis(2-methoxyethyl)amino]methyl}-6-hydroxy-7-phenyl-2H-chromen-2-one
• IUPAC传统名: 4-{[bis(2-methoxyethyl)amino]methyl}-6-hydroxy-7-phenylchromen-2-one

登记号

• PubChem SID: 164263600
• PubChem CID: 1780601

理论计算性质

• Acid pKa: 9.084632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83483577
• LogD (pH = 7.4): 2.4337783
• Log P: 2.620912
• 摩尔折射率: 108.5362 cm^3
• 极化性: 43.05076 Å^3
• 极化表面积: 68.23 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