4-{[(3,5-dimethylphenyl)amino]methyl}-6-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase编号: 205928
• 分子式: C19H19NO3
• 平均质量: 309.35906
• 单一同位素质量: 309.13649347
• SMILES: c12c(c(cc(=O)o1)CNc1cc(cc(c1)C)C)cc(c(c2)C)O
• Canonical SMILES: Cc1cc(NCc2cc(=O)oc3c2cc(O)c(c3)C)cc(c1)C
• InChI: InChI=1S/C19H19NO3/c1-11-4-12(2)6-15(5-11)20-10-14-8-19(22)23-18-7-13(3)17(21)9-16(14)18/h4-9,20-21H,10H2,1-3H3
• InChIKey: MARCFTKWIFVQAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3,5-dimethylphenyl)amino]methyl}-6-hydroxy-7-methyl-2H-chromen-2-one
• IUPAC传统名: 4-{[(3,5-dimethylphenyl)amino]methyl}-6-hydroxy-7-methylchromen-2-one

登记号

• PubChem SID: 164261838
• PubChem CID: 1775381

理论计算性质

• Acid pKa: 9.710957
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9746997
• LogD (pH = 7.4): 4.0008063
• Log P: 4.003283
• 摩尔折射率: 92.7003 cm^3
• 极化性: 34.16981 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