8-{[benzyl(methyl)amino]methyl}-6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase编号: 227614
• 分子式: C19H18ClNO3
• 平均质量: 343.80412
• 单一同位素质量: 343.09752112
• SMILES: c1(c2c(c(cc(=O)o2)C)cc(c1O)Cl)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1c(O)c(Cl)cc2c1oc(=O)cc2C)Cc1ccccc1
• InChI: InChI=1S/C19H18ClNO3/c1-12-8-17(22)24-19-14(12)9-16(20)18(23)15(19)11-21(2)10-13-6-4-3-5-7-13/h3-9,23H,10-11H2,1-2H3
• InChIKey: GIUNPICXIIGCAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[benzyl(methyl)amino]methyl}-6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC传统名: 8-{[benzyl(methyl)amino]methyl}-6-chloro-7-hydroxy-4-methylchromen-2-one

登记号

• PubChem SID: 164283524
• PubChem CID: 23908996

理论计算性质

• Acid pKa: 5.09819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6029794
• LogD (pH = 7.4): 2.717677
• Log P: 2.730711
• 摩尔折射率: 95.7716 cm^3
• 极化性: 36.662598 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds