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

• ChemBase编号: 206442
• 分子式: C24H25NO5
• 平均质量: 407.459
• 单一同位素质量: 407.17327291
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OCN(C1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C24H25NO5/c1-14-22-15(10-19-17-6-4-5-7-18(17)24(26)30-23(14)19)12-25(13-29-22)16-8-9-20(27-2)21(11-16)28-3/h8-11H,4-7,12-13H2,1-3H3
• InChIKey: KJQJOYOAWANCDU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262352
• PubChem CID: 1775578

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.7152166
• LogD (pH = 7.4): 4.7152166
• Log P: 4.7152166
• 摩尔折射率: 113.9 cm^3
• 极化性: 43.500725 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds