(4Z)-4-[(3,4-dimethylphenyl)imino]-2-(4-methoxyphenyl)-4H-chromen-6-ol

• ChemBase编号: 193085
• 分子式: C24H21NO3
• 平均质量: 371.42844
• 单一同位素质量: 371.15214354
• SMILES: c\1(=N\c2cc(c(cc2)C)C)/cc(oc2c1cc(cc2)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c/c(=N/c2ccc(c(c2)C)C)/c2c(o1)ccc(c2)O
• InChI: InChI=1S/C24H21NO3/c1-15-4-7-18(12-16(15)2)25-22-14-24(17-5-9-20(27-3)10-6-17)28-23-11-8-19(26)13-21(22)23/h4-14,26H,1-3H3/b25-22-
• InChIKey: QJYOKSOCSDDHRK-LVWGJNHUSA-N

名称和登记号

名称

• IUPAC标准名: (4Z)-4-[(3,4-dimethylphenyl)imino]-2-(4-methoxyphenyl)-4H-chromen-6-ol
• IUPAC传统名: (4Z)-4-[(3,4-dimethylphenyl)imino]-2-(4-methoxyphenyl)chromen-6-ol

登记号

• PubChem SID: 164248995
• PubChem CID: 1792632

理论计算性质

• Acid pKa: 8.890682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.6945143
• LogD (pH = 7.4): 5.6810226
• Log P: 5.69475
• 摩尔折射率: 114.2433 cm^3
• 极化性: 42.16676 Å^3
• 极化表面积: 51.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds