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

• ChemBase编号: 204453
• 分子式: C23H18ClNO3
• 平均质量: 391.84692
• 单一同位素质量: 391.09752112
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)c1cc(c(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1Cl)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C23H18ClNO3/c1-13-7-8-16(10-20(13)24)25-11-15-9-19-17-5-3-4-6-18(17)23(26)28-22(19)14(2)21(15)27-12-25/h3-10H,11-12H2,1-2H3
• InChIKey: PVPKBNDEEZCEQP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260363
• PubChem CID: 1768785

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.1696367
• LogD (pH = 7.4): 6.1696367
• Log P: 6.1696367
• 摩尔折射率: 110.1712 cm^3
• 极化性: 42.856487 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