3-(3-chloro-4-methoxyphenyl)-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase编号: 206513
• 分子式: C23H18ClNO4
• 平均质量: 407.84632
• 单一同位素质量: 407.09243574
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C23H18ClNO4/c1-13-21-14(9-18-16-5-3-4-6-17(16)23(26)29-22(13)18)11-25(12-28-21)15-7-8-20(27-2)19(24)10-15/h3-10H,11-12H2,1-2H3
• InChIKey: OWYSJGSYHBRTLD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262423
• PubChem CID: 1775815

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.4985437
• LogD (pH = 7.4): 5.4985437
• Log P: 5.4985437
• 摩尔折射率: 111.5932 cm^3
• 极化性: 43.62851 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2
• 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