4-[2-(2,4-dichlorophenyl)ethyl]-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: 205753
• 分子式: C23H17Cl2NO3
• 平均质量: 426.29198
• 单一同位素质量: 425.05854877
• SMILES: c12c3c(OCN(C3)CCc3c(cc(cc3)Cl)Cl)ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: Clc1ccc(c(c1)Cl)CCN1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C23H17Cl2NO3/c24-15-6-5-14(20(25)11-15)9-10-26-12-19-21(28-13-26)8-7-17-16-3-1-2-4-18(16)23(27)29-22(17)19/h1-8,11H,9-10,12-13H2
• InChIKey: ZXHOGAYFCMCZDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,4-dichlorophenyl)ethyl]-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-[2-(2,4-dichlorophenyl)ethyl]-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: 164261663
• PubChem CID: 1774794

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.860955
• LogD (pH = 7.4): 5.8687525
• Log P: 5.8688526
• 摩尔折射率: 113.7627 cm^3
• 极化性: 45.181644 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 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