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

• ChemBase编号: 206418
• 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)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CN1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C23H18ClNO3/c1-14-21-16(12-25(13-27-21)11-15-6-2-5-9-20(15)24)10-19-17-7-3-4-8-18(17)23(26)28-22(14)19/h2-10H,11-13H2,1H3
• InChIKey: ZVCAYRDYLUAGHV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262328
• PubChem CID: 1775477

理论计算性质

• 可自由旋转的化学键: 2
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.4875293
• LogD (pH = 7.4): 5.4895425
• Log P: 5.489568
• 摩尔折射率: 109.2441 cm^3
• 极化性: 43.327877 Å^3
• 极化表面积: 38.77 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds