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

• ChemBase编号: 204352
• 分子式: C18H17NO4
• 平均质量: 311.33188
• 单一同位素质量: 311.11575803
• SMILES: c12c(c(cc(=O)o1)CNc1cc(OC)ccc1)cc(c(c2)C)O
• Canonical SMILES: COc1cccc(c1)NCc1cc(=O)oc2c1cc(O)c(c2)C
• InChI: InChI=1S/C18H17NO4/c1-11-6-17-15(9-16(11)20)12(7-18(21)23-17)10-19-13-4-3-5-14(8-13)22-2/h3-9,19-20H,10H2,1-2H3
• InChIKey: OYDHVCFLCLJGEV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260262
• PubChem CID: 1768498

理论计算性质

• Acid pKa: 9.710955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8123682
• LogD (pH = 7.4): 2.8165827
• Log P: 2.818769
• 摩尔折射率: 89.0811 cm^3
• 极化性: 33.162 Å^3
• 极化表面积: 67.79 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