6-chloro-4-methyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-2H-chromen-2-one

• ChemBase编号: 189382
• 分子式: C20H19ClO6
• 平均质量: 390.81426
• 单一同位素质量: 390.08701601
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCc1cc(c(c(c1)OC)OC)OC)Cl
• Canonical SMILES: COc1cc(COc2cc3oc(=O)cc(c3cc2Cl)C)cc(c1OC)OC
• InChI: InChI=1S/C20H19ClO6/c1-11-5-19(22)27-15-9-16(14(21)8-13(11)15)26-10-12-6-17(23-2)20(25-4)18(7-12)24-3/h5-9H,10H2,1-4H3
• InChIKey: HFTBVRSVKNYSQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4-methyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-2H-chromen-2-one
• IUPAC传统名: 6-chloro-4-methyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one

登记号

• PubChem SID: 164245292
• PubChem CID: 1188211

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.780587
• LogD (pH = 7.4): 3.780587
• Log P: 3.780587
• 摩尔折射率: 101.1008 cm^3
• 极化性: 39.13626 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6
• 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