9-methyl-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: 199320
• 分子式: C26H25NO6
• 平均质量: 447.4798
• 单一同位素质量: 447.16818753
• SMILES: c12c3c(OCN(C3)Cc3cc(c(c(c3)OC)OC)OC)cc(c2c2c(c(=O)o1)cccc2)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)CN1COc2c(C1)c1oc(=O)c3c(c1c(c2)C)cccc3
• InChI: InChI=1S/C26H25NO6/c1-15-9-20-19(24-23(15)17-7-5-6-8-18(17)26(28)33-24)13-27(14-32-20)12-16-10-21(29-2)25(31-4)22(11-16)30-3/h5-11H,12-14H2,1-4H3
• InChIKey: HWTVGFBKZDGMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-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: 9-methyl-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: 164255230
• PubChem CID: 1754987

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.4111743
• LogD (pH = 7.4): 4.4124928
• Log P: 4.4125094
• 摩尔折射率: 123.8289 cm^3
• 极化性: 49.008835 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