8-chloro-7-[(3,4,5-trimethoxyphenyl)methoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 188787
• 分子式: C22H21ClO6
• 平均质量: 416.85154
• 单一同位素质量: 416.10266607
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)Cl)OCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(COc2cc3oc(=O)c4c(c3cc2Cl)CCC4)cc(c1OC)OC
• InChI: InChI=1S/C22H21ClO6/c1-25-19-7-12(8-20(26-2)21(19)27-3)11-28-18-10-17-15(9-16(18)23)13-5-4-6-14(13)22(24)29-17/h7-10H,4-6,11H2,1-3H3
• InChIKey: OLMXZAPSAZRKGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-7-[(3,4,5-trimethoxyphenyl)methoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 8-chloro-7-[(3,4,5-trimethoxyphenyl)methoxy]-1H,2H,3H-cyclopenta[c]chromen-4-one

登记号

• PubChem SID: 164244697
• PubChem CID: 1188217

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.15698
• LogD (pH = 7.4): 4.15698
• Log P: 4.15698
• 摩尔折射率: 108.2567 cm^3
• 极化性: 42.08487 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