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

• ChemBase编号: 206592
• 分子式: C23H19NO3
• 平均质量: 357.40186
• 单一同位素质量: 357.13649347
• SMILES: c12c(c(cc(=O)o1)CNc1c(C)cccc1)cc(c(c2)c1ccccc1)O
• Canonical SMILES: O=c1cc(CNc2ccccc2C)c2c(o1)cc(c(c2)O)c1ccccc1
• InChI: InChI=1S/C23H19NO3/c1-15-7-5-6-10-20(15)24-14-17-11-23(26)27-22-13-18(21(25)12-19(17)22)16-8-3-2-4-9-16/h2-13,24-25H,14H2,1H3
• InChIKey: FDNGQKXUXISOEV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262502
• PubChem CID: 1776057

理论计算性质

• Acid pKa: 9.073332
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.6082582
• LogD (pH = 7.4): 4.61441
• Log P: 4.6236653
• 摩尔折射率: 107.7541 cm^3
• 极化性: 41.63341 Å^3
• 极化表面积: 58.56 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