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

• ChemBase编号: 217952
• 分子式: C23H26ClNO6
• 平均质量: 447.90864
• 单一同位素质量: 447.14486524
• SMILES: c12oc(=O)c(c(c1ccc(c2CNCCc1ccc(cc1)OC)O)C)CC(=O)OC.Cl
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2CNCCc1ccc(cc1)OC)O.Cl
• InChI: InChI=1S/C23H25NO6.ClH/c1-14-17-8-9-20(25)19(22(17)30-23(27)18(14)12-21(26)29-3)13-24-11-10-15-4-6-16(28-2)7-5-15;/h4-9,24-25H,10-13H2,1-3H3;1H
• InChIKey: RGNCFCCSSCEIDK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273862
• PubChem CID: 52994245

理论计算性质

• Acid pKa: 6.399338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.81418747
• LogD (pH = 7.4): 1.6985341
• Log P: 1.7276744
• 摩尔折射率: 112.2829 cm^3
• 极化性: 43.52528 Å^3
• 极化表面积: 94.09 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