6-(3,4-dimethoxyphenyl)-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: 205304
• 分子式: C23H23NO5
• 平均质量: 393.43242
• 单一同位素质量: 393.15762284
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(C1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C23H23NO5/c1-13-21-14(9-18-16-5-4-6-17(16)23(25)29-22(13)18)11-24(12-28-21)15-7-8-19(26-2)20(10-15)27-3/h7-10H,4-6,11-12H2,1-3H3
• InChIKey: BFTWXOABOHGQFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,4-dimethoxyphenyl)-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)-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: 164261214
• PubChem CID: 1772646

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.270648
• LogD (pH = 7.4): 4.270648
• Log P: 4.270648
• 摩尔折射率: 109.299 cm^3
• 极化性: 41.66205 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