N-(3,4-dimethoxyphenyl)-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide

• ChemBase编号: 213969
• 分子式: C26H25NO6
• 平均质量: 447.4798
• 单一同位素质量: 447.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C26H25NO6/c1-14-17-11-19-16-6-4-5-7-20(16)32-23(19)13-22(17)33-26(29)18(14)12-25(28)27-15-8-9-21(30-2)24(10-15)31-3/h8-11,13H,4-7,12H2,1-3H3,(H,27,28)
• InChIKey: XLWYJLAGSILCOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide

登记号

• PubChem SID: 164269879
• PubChem CID: 4869225

理论计算性质

• Acid pKa: 10.943534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0970607
• LogD (pH = 7.4): 4.096938
• Log P: 4.097062
• 摩尔折射率: 124.0126 cm^3
• 极化性: 47.90713 Å^3
• 极化表面积: 87.0 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