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

• ChemBase编号: 218215
• 分子式: C24H28ClNO5
• 平均质量: 445.93582
• 单一同位素质量: 445.16560068
• SMILES: c12oc(=O)c(c(c2ccc(c1CNc1ccc(cc1)CCCC)O)C)CC(=O)OC.Cl
• Canonical SMILES: CCCCc1ccc(cc1)NCc1c(O)ccc2c1oc(=O)c(c2C)CC(=O)OC.Cl
• InChI: InChI=1S/C24H27NO5.ClH/c1-4-5-6-16-7-9-17(10-8-16)25-14-20-21(26)12-11-18-15(2)19(13-22(27)29-3)24(28)30-23(18)20;/h7-12,25-26H,4-6,13-14H2,1-3H3;1H
• InChIKey: GMPRGPFRKNJMAS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274125
• PubChem CID: 52994246

理论计算性质

• Acid pKa: 7.4735026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.4677935
• LogD (pH = 7.4): 4.225531
• Log P: 4.489339
• 摩尔折射率: 116.8547 cm^3
• 极化性: 44.294327 Å^3
• 极化表面积: 84.86 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