methyl 2-[8-({[(3,4-dimethoxyphenyl)methyl]amino}methyl)-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl]acetate hydrochloride

• ChemBase编号: 216562
• 分子式: C23H26ClNO7
• 平均质量: 463.90804
• 单一同位素质量: 463.13977986
• SMILES: c12oc(=O)c(c(c1ccc(c2CNCc1cc(c(cc1)OC)OC)O)C)CC(=O)OC.Cl
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2CNCc1ccc(c(c1)OC)OC)O.Cl
• InChI: InChI=1S/C23H25NO7.ClH/c1-13-15-6-7-18(25)17(22(15)31-23(27)16(13)10-21(26)30-4)12-24-11-14-5-8-19(28-2)20(9-14)29-3;/h5-9,24-25H,10-12H2,1-4H3;1H
• InChIKey: BZLGVJNJVPZUSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-({[(3,4-dimethoxyphenyl)methyl]amino}methyl)-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl]acetate hydrochloride
• IUPAC传统名: methyl 2-[8-({[(3,4-dimethoxyphenyl)methyl]amino}methyl)-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate hydrochloride

登记号

• PubChem SID: 164272472
• PubChem CID: 24761148

理论计算性质

• Acid pKa: 6.587628
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.23253322
• LogD (pH = 7.4): 1.2516456
• Log P: 1.2814366
• 摩尔折射率: 113.9911 cm^3
• 极化性: 44.296165 Å^3
• 极化表面积: 103.32 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

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds