7-[(3-chlorophenyl)methoxy]-2-oxo-2H-chromene-4-carbaldehyde

• ChemBase编号: 5156
• 分子式: C17H11ClO4
• 平均质量: 314.71984
• 单一同位素质量: 314.03458651
• SMILES: O=c1oc2c(c(C=O)c1)ccc(c2)OCc1cccc(Cl)c1
• Canonical SMILES: O=Cc1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)Cl
• InChI: InChI=1S/C17H11ClO4/c18-13-3-1-2-11(6-13)10-21-14-4-5-15-12(9-19)7-17(20)22-16(15)8-14/h1-9H,10H2
• InChIKey: ZOCADHRNWNJARU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-chlorophenyl)methoxy]-2-oxo-2H-chromene-4-carbaldehyde
• IUPAC传统名: 7-[(3-chlorophenyl)methoxy]-2-oxochromene-4-carbaldehyde
• 别名: 7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYDE

登记号

• PubChem SID: 160968586; 99443983
• PubChem CID: 16750123

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2866771
• LogD (pH = 7.4): 3.2866771
• Log P: 3.2866771
• 摩尔折射率: 82.503 cm^3
• 极化性: 31.59992 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.05
• LOG S: -4.96
• 溶解度: 3.46e-03 g/l

详细说明

DrugBank - DB07512

Drug information: experimental