6-chloro-4-ethyl-7-[(3-methoxyphenyl)methoxy]-2H-chromen-2-one

• ChemBase编号: 194555
• 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)OCc1cc(OC)ccc1)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OCc1cccc(c1)OC
• InChI: InChI=1S/C19H17ClO4/c1-3-13-8-19(21)24-17-10-18(16(20)9-15(13)17)23-11-12-5-4-6-14(7-12)22-2/h4-10H,3,11H2,1-2H3
• InChIKey: ITARQDQNUBEPLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4-ethyl-7-[(3-methoxyphenyl)methoxy]-2H-chromen-2-one
• IUPAC传统名: 6-chloro-4-ethyl-7-[(3-methoxyphenyl)methoxy]chromen-2-one

登记号

• PubChem SID: 164250465
• PubChem CID: 797553

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: 35.894722 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