6-chloro-4-ethyl-7-[(2-methoxyphenyl)methoxy]-2H-chromen-2-one

• ChemBase编号: 194540
• 分子式: C19H17ClO4
• 平均质量: 344.78888
• 单一同位素质量: 344.0815367
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OCc1c(OC)cccc1)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OCc1ccccc1OC
• InChI: InChI=1S/C19H17ClO4/c1-3-12-8-19(21)24-17-10-18(15(20)9-14(12)17)23-11-13-6-4-5-7-16(13)22-2/h4-10H,3,11H2,1-2H3
• InChIKey: NFFCSAXSUZQQSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4-ethyl-7-[(2-methoxyphenyl)methoxy]-2H-chromen-2-one
• IUPAC传统名: 6-chloro-4-ethyl-7-[(2-methoxyphenyl)methoxy]chromen-2-one

登记号

• PubChem SID: 164250450
• PubChem CID: 805562

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5404983
• LogD (pH = 7.4): 4.5404983
• Log P: 4.5404983
• 摩尔折射率: 92.7754 cm^3
• 极化性: 35.894993 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 5
• 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