N-(2H-1,3-benzodioxol-5-yl)-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: 217195
• 分子式: C25H21NO6
• 平均质量: 431.43734
• 单一同位素质量: 431.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H21NO6/c1-13-16-9-18-15-4-2-3-5-19(15)31-22(18)11-21(16)32-25(28)17(13)10-24(27)26-14-6-7-20-23(8-14)30-12-29-20/h6-9,11H,2-5,10,12H2,1H3,(H,26,27)
• InChIKey: KOJMKRVLGWXRHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-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-(2H-1,3-benzodioxol-5-yl)-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: 164273105
• PubChem CID: 4967943

理论计算性质

• Acid pKa: 10.942937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.035637
• LogD (pH = 7.4): 4.035514
• Log P: 4.0356383
• 摩尔折射率: 116.8531 cm^3
• 极化性: 45.339947 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 3
• 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