5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

• ChemBase编号: 172935
• 分子式: C16H14O2
• 平均质量: 238.28116
• 单一同位素质量: 238.09937969
• SMILES: C1(=O)c2c(CCc3c1cccc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(=O)c1ccccc1CC2
• InChI: InChI=1S/C16H14O2/c1-18-13-9-8-12-7-6-11-4-2-3-5-14(11)16(17)15(12)10-13/h2-5,8-10H,6-7H2,1H3
• InChIKey: JPZSNCJZMJUYHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxytricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
• IUPAC传统名: 5-methoxytricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
• 别名: 3-Methoxy Dibenzocycloheptenone; 3-Methoxy Dibenzosuberan-5-one; 3-Methoxy-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-one; 10,11-Dihydro-3-methoxy-5H-dibenzo[a,d]cyclohepten-5-one; 3-Methoxy Dibenzosuberone

登记号

• CAS号: 17910-76-8
• PubChem SID: 164228845
• PubChem CID: 20232266

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8380444
• LogD (pH = 7.4): 3.8380444
• Log P: 3.8380444
• 摩尔折射率: 71.3769 cm^3
• 极化性: 27.304974 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Orange Oil

详细说明

Toronto Research Chemicals - M262440

2,3:6,7-Dibenzosuberan derivative. Intermediate in the preparation of pharmaceutically active Dibenzocycloheptenes. An antidepressant.