6-[(3,4-dimethoxyphenyl)methyl]-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15)-tetraen-16-one

• ChemBase编号: 207053
• 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)CCC3)cc1c(c2C)OCN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C24H25NO5/c1-14-22-16(10-19-17-5-4-6-18(17)24(26)30-23(14)19)12-25(13-29-22)11-15-7-8-20(27-2)21(9-15)28-3/h7-10H,4-6,11-13H2,1-3H3
• InChIKey: TVFNMOMTIPAMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,4-dimethoxyphenyl)methyl]-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one
• IUPAC传统名: 6-[(3,4-dimethoxyphenyl)methyl]-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one

登记号

• PubChem SID: 164262963
• PubChem CID: 1777889

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0744014
• LogD (pH = 7.4): 4.1036153
• Log P: 4.104001
• 摩尔折射率: 113.4131 cm^3
• 极化性: 43.882072 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4
• 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