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

• ChemBase编号: 206453
• 分子式: C24H25NO5
• 平均质量: 407.459
• 单一同位素质量: 407.17327291
• SMILES: c12c3c(OCN(C3)Cc3cc(c(cc3)OC)OC)ccc2c2c(c(=O)o1)CCCC2
• Canonical SMILES: COc1ccc(cc1OC)CN1COc2c(C1)c1oc(=O)c3c(c1cc2)CCCC3
• InChI: InChI=1S/C24H25NO5/c1-27-21-9-7-15(11-22(21)28-2)12-25-13-19-20(29-14-25)10-8-17-16-5-3-4-6-18(16)24(26)30-23(17)19/h7-11H,3-6,12-14H2,1-2H3
• InChIKey: ZNPXYJMBKIIMDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4-dimethoxyphenyl)methyl]-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)methyl]-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: 164262363
• PubChem CID: 1775611

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.016383
• LogD (pH = 7.4): 4.034907
• Log P: 4.035148
• 摩尔折射率: 112.9729 cm^3
• 极化性: 43.956715 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