4-(3,5-dichlorophenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase编号: 206975
• 分子式: C21H13Cl2NO3
• 平均质量: 398.23882
• 单一同位素质量: 397.02724864
• SMILES: c12c3CN(c4cc(cc(c4)Cl)Cl)COc3ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: Clc1cc(Cl)cc(c1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C21H13Cl2NO3/c22-12-7-13(23)9-14(8-12)24-10-18-19(26-11-24)6-5-16-15-3-1-2-4-17(15)21(25)27-20(16)18/h1-9H,10-11H2
• InChIKey: KNCZNPJLBPRWKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dichlorophenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one
• IUPAC传统名: 4-(3,5-dichlorophenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one

登记号

• PubChem SID: 164262885
• PubChem CID: 1777705

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.7468386
• LogD (pH = 7.4): 5.7468386
• Log P: 5.7468386
• 摩尔折射率: 104.8936 cm^3
• 极化性: 41.197487 Å^3
• 极化表面积: 38.77 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