5-(4-chlorophenyl)-7-methyl-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1,4,6,8,12(16)-pentaen-11-one

• ChemBase编号: 186933
• 分子式: C21H15ClO3
• 平均质量: 350.795
• 单一同位素质量: 350.07097202
• SMILES: c12c3c(c(=O)oc2cc(c2c1occ2c1ccc(cc1)Cl)C)CCC3
• Canonical SMILES: Clc1ccc(cc1)c1coc2c1c(C)cc1c2c2CCCc2c(=O)o1
• InChI: InChI=1S/C21H15ClO3/c1-11-9-17-19(14-3-2-4-15(14)21(23)25-17)20-18(11)16(10-24-20)12-5-7-13(22)8-6-12/h5-10H,2-4H2,1H3
• InChIKey: XEXBHVHAAGTODS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenyl)-7-methyl-3,10-dioxatetracyclo[7.7.0.0^2,^6.0^1^2,^1^6]hexadeca-1,4,6,8,12(16)-pentaen-11-one
• IUPAC传统名: 5-(4-chlorophenyl)-7-methyl-3,10-dioxatetracyclo[7.7.0.0^2,^6.0^1^2,^1^6]hexadeca-1,4,6,8,12(16)-pentaen-11-one

登记号

• PubChem SID: 164242843
• PubChem CID: 986553

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.382962
• LogD (pH = 7.4): 5.382962
• Log P: 5.382962
• 摩尔折射率: 96.8098 cm^3
• 极化性: 39.46612 Å^3
• 极化表面积: 39.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds