3-[2-(2,4-dichlorophenyl)ethyl]-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase编号: 206749
• 分子式: C24H19Cl2NO3
• 平均质量: 440.31856
• 单一同位素质量: 439.07419883
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)CCc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)CCN1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C24H19Cl2NO3/c1-14-22-16(10-20-18-4-2-3-5-19(18)24(28)30-23(14)20)12-27(13-29-22)9-8-15-6-7-17(25)11-21(15)26/h2-7,10-11H,8-9,12-13H2,1H3
• InChIKey: LPNIKPAOQRUCMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,4-dichlorophenyl)ethyl]-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC传统名: 3-[2-(2,4-dichlorophenyl)ethyl]-12-methyl-2,4-dihydro-1,11-dioxa-3-azatetraphen-10-one

登记号

• PubChem SID: 164262659
• PubChem CID: 1777085

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.3700595
• LogD (pH = 7.4): 6.382118
• Log P: 6.382274
• 摩尔折射率: 118.8039 cm^3
• 极化性: 46.947468 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