N-(2H-1,3-benzodioxol-5-ylmethyl)-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: 214488
• 分子式: C26H23NO6
• 平均质量: 445.46392
• 单一同位素质量: 445.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H23NO6/c1-14-17-9-19-16-4-2-3-5-20(16)32-23(19)11-22(17)33-26(29)18(14)10-25(28)27-12-15-6-7-21-24(8-15)31-13-30-21/h6-9,11H,2-5,10,12-13H2,1H3,(H,27,28)
• InChIKey: CGVPLZPWNOTLSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-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-ylmethyl)-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: 164270398
• PubChem CID: 4967681

理论计算性质

• Log P: 3.742543
• 摩尔折射率: 119.9073 cm^3
• 极化性: 47.187447 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.417949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.742543
• LogD (pH = 7.4): 3.742543

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds