3-(5-chloro-2,4-dimethoxyphenyl)-12-methyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase编号: 206475
• 分子式: C24H24ClNO5
• 平均质量: 441.90406
• 单一同位素质量: 441.13430055
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OCN(c2cc(c(cc2OC)OC)Cl)C1
• Canonical SMILES: COc1cc(OC)c(cc1N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCCC2)Cl
• InChI: InChI=1S/C24H24ClNO5/c1-13-22-14(8-17-15-6-4-5-7-16(15)24(27)31-23(13)17)11-26(12-30-22)19-9-18(25)20(28-2)10-21(19)29-3/h8-10H,4-7,11-12H2,1-3H3
• InChIKey: HRAPQPBKNRXQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-2,4-dimethoxyphenyl)-12-methyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC传统名: 3-(5-chloro-2,4-dimethoxyphenyl)-12-methyl-2,4,6,7,8,9-hexahydro-1,11-dioxa-3-azatetraphen-10-one

登记号

• PubChem SID: 164262385
• PubChem CID: 1775681

理论计算性质

• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.3192616
• LogD (pH = 7.4): 5.3192616
• Log P: 5.3192616
• 摩尔折射率: 118.7048 cm^3
• 极化性: 45.406498 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds