4-[(3,4,5-trimethoxyphenyl)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: 202005
• 分子式: C25H23NO6
• 平均质量: 433.45322
• 单一同位素质量: 433.15253746
• SMILES: c12c3c(OCN(C3)Cc3cc(c(c(c3)OC)OC)OC)ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: COc1cc(CN2COc3c(C2)c2oc(=O)c4c(c2cc3)cccc4)cc(c1OC)OC
• InChI: InChI=1S/C25H23NO6/c1-28-21-10-15(11-22(29-2)24(21)30-3)12-26-13-19-20(31-14-26)9-8-17-16-6-4-5-7-18(16)25(27)32-23(17)19/h4-11H,12-14H2,1-3H3
• InChIKey: XBELTTZHQSMISM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4,5-trimethoxyphenyl)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-[(3,4,5-trimethoxyphenyl)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: 164257915
• PubChem CID: 1762777

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8978481
• LogD (pH = 7.4): 3.8990726
• Log P: 3.8990881
• 摩尔折射率: 118.7877 cm^3
• 极化性: 47.24436 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 5
• 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