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

• ChemBase编号: 204509
• 分子式: C18H17NO3
• 平均质量: 295.33248
• 单一同位素质量: 295.12084341
• SMILES: c12c(c(cc(=O)o1)CNc1c(C)cccc1)cc(c(c2)C)O
• Canonical SMILES: O=c1cc(CNc2ccccc2C)c2c(o1)cc(c(c2)O)C
• InChI: InChI=1S/C18H17NO3/c1-11-5-3-4-6-15(11)19-10-13-8-18(21)22-17-7-12(2)16(20)9-14(13)17/h3-9,19-20H,10H2,1-2H3
• InChIKey: HNQJKWHWXTYJCF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260419
• PubChem CID: 1768924

理论计算性质

• Acid pKa: 9.710955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.474542
• LogD (pH = 7.4): 3.4875605
• Log P: 3.4898615
• 摩尔折射率: 87.6591 cm^3
• 极化性: 32.405197 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 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