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

• ChemBase编号: 188908
• 分子式: C21H21ClO6
• 平均质量: 404.84084
• 单一同位素质量: 404.10266607
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OCc1cc(c(c(c1)OC)OC)OC)Cl
• Canonical SMILES: COc1cc(COc2cc3oc(=O)cc(c3cc2Cl)CC)cc(c1OC)OC
• InChI: InChI=1S/C21H21ClO6/c1-5-13-8-20(23)28-16-10-17(15(22)9-14(13)16)27-11-12-6-18(24-2)21(26-4)19(7-12)25-3/h6-10H,5,11H2,1-4H3
• InChIKey: MJZNOZVHDXEMHG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244818
• PubChem CID: 1188212

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.225156
• LogD (pH = 7.4): 4.225156
• Log P: 4.225156
• 摩尔折射率: 105.7018 cm^3
• 极化性: 40.96927 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 7
• 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