6-{[(7-hydroxy-2-methyl-4-oxo-3-phenoxy-4H-chromen-8-yl)methyl]amino}hexanoic acid

• ChemBase编号: 183532
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c1(c(=O)c2c(oc1C)c(c(cc2)O)CNCCCCCC(=O)O)Oc1ccccc1
• Canonical SMILES: OC(=O)CCCCCNCc1c(O)ccc2c1oc(C)c(c2=O)Oc1ccccc1
• InChI: InChI=1S/C23H25NO6/c1-15-22(30-16-8-4-2-5-9-16)21(28)17-11-12-19(25)18(23(17)29-15)14-24-13-7-3-6-10-20(26)27/h2,4-5,8-9,11-12,24-25H,3,6-7,10,13-14H2,1H3,(H,26,27)
• InChIKey: DJSKWURXHKYPHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(7-hydroxy-2-methyl-4-oxo-3-phenoxy-4H-chromen-8-yl)methyl]amino}hexanoic acid
• IUPAC传统名: 6-{[(7-hydroxy-2-methyl-4-oxo-3-phenoxychromen-8-yl)methyl]amino}hexanoic acid

登记号

• PubChem SID: 164239442
• PubChem CID: 5910490

理论计算性质

• Acid pKa: 3.791472
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.90370566
• LogD (pH = 7.4): -0.6469301
• Log P: 1.3035371
• 摩尔折射率: 113.3044 cm^3
• 极化性: 43.260475 Å^3
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds