2-[7-hydroxy-4-methyl-2-oxo-8-({[4-(propan-2-yl)phenyl]amino}methyl)-2H-chromen-3-yl]acetic acid hydrochloride

• ChemBase编号: 217590
• 分子式: C22H24ClNO5
• 平均质量: 417.88266
• 单一同位素质量: 417.13430055
• SMILES: c12oc(=O)c(c(c2ccc(c1CNc1ccc(cc1)C(C)C)O)C)CC(=O)O.Cl
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2CNc1ccc(cc1)C(C)C)O.Cl
• InChI: InChI=1S/C22H23NO5.ClH/c1-12(2)14-4-6-15(7-5-14)23-11-18-19(24)9-8-16-13(3)17(10-20(25)26)22(27)28-21(16)18;/h4-9,12,23-24H,10-11H2,1-3H3,(H,25,26);1H
• InChIKey: ORSKSGUJTCDLMH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273500
• PubChem CID: 44667458

理论计算性质

• Acid pKa: 3.4726288
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8456724
• LogD (pH = 7.4): 0.14732122
• Log P: 2.881446
• 摩尔折射率: 107.4322 cm^3
• 极化性: 40.364162 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6
• 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: Rare Derivatives of Natural Compounds