4-[(3,4-dimethoxyphenyl)methyl]-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase编号: 205911
• 分子式: C24H21NO5
• 平均质量: 403.42724
• 单一同位素质量: 403.14197278
• 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/C24H21NO5/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/h3-11H,12-14H2,1-2H3
• InChIKey: NJVDDQXRHJZGQB-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-1,7,9,11,13,15-hexaen-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-1,7,9,11,13,15-hexaen-17-one

登记号

• PubChem SID: 164261821
• PubChem CID: 1775325

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0547895
• LogD (pH = 7.4): 4.0567346
• Log P: 4.0567594
• 摩尔折射率: 112.3245 cm^3
• 极化性: 44.72957 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