4-(3,4-dimethoxyphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one

• ChemBase编号: 204816
• 分子式: C23H23NO5
• 平均质量: 393.43242
• 单一同位素质量: 393.15762284
• SMILES: c12c3CN(c4cc(c(cc4)OC)OC)COc3ccc2c2c(c(=O)o1)CCCC2
• Canonical SMILES: COc1ccc(cc1OC)N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCCC3
• InChI: InChI=1S/C23H23NO5/c1-26-20-9-7-14(11-21(20)27-2)24-12-18-19(28-13-24)10-8-16-15-5-3-4-6-17(15)23(25)29-22(16)18/h7-11H,3-6,12-13H2,1-2H3
• InChIKey: NZAMWYRJZPZYQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethoxyphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one
• IUPAC传统名: 4-(3,4-dimethoxyphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one

登记号

• PubChem SID: 164260726
• PubChem CID: 1770472

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.201795
• LogD (pH = 7.4): 4.201795
• Log P: 4.201795
• 摩尔折射率: 108.8588 cm^3
• 极化性: 41.736164 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