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

• ChemBase编号: 205491
• 分子式: C24H20FNO3
• 平均质量: 389.4189032
• 单一同位素质量: 389.14272173
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C24H20FNO3/c1-15-22-17(12-21-19-7-2-3-8-20(19)24(27)29-23(15)21)13-26(14-28-22)10-9-16-5-4-6-18(25)11-16/h2-8,11-12H,9-10,13-14H2,1H3
• InChIKey: PUWZVRXFQSCHJN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261401
• PubChem CID: 1773471

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2938266
• LogD (pH = 7.4): 5.3165884
• Log P: 5.3168864
• 摩尔折射率: 109.4107 cm^3
• 极化性: 42.874466 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