N-[(3-methoxyphenyl)methyl]-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: 213788
• 分子式: C26H25NO5
• 平均质量: 431.4804
• 单一同位素质量: 431.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C26H25NO5/c1-15-19-11-21-18-8-3-4-9-22(18)31-24(21)13-23(19)32-26(29)20(15)12-25(28)27-14-16-6-5-7-17(10-16)30-2/h5-7,10-11,13H,3-4,8-9,12,14H2,1-2H3,(H,27,28)
• InChIKey: DZZIXNNHOHIZAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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: 164269698
• PubChem CID: 4868931

理论计算性质

• Acid pKa: 14.547574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9616382
• LogD (pH = 7.4): 3.9616382
• Log P: 3.9616382
• 摩尔折射率: 120.6036 cm^3
• 极化性: 47.23481 Å^3
• 极化表面积: 77.77 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