10-(2H-1,3-benzodioxol-5-yl)-5,6-dihydroxy-14-(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

• ChemBase编号: 227412
• 分子式: C22H17N3O6
• 平均质量: 419.38688
• 单一同位素质量: 419.11173528
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2cc3c(OCO3)cc2)oc2c1ccc(c2O)O
• Canonical SMILES: Oc1ccc2c(c1O)oc1c2nc2c(c1c1ccc3c(c1)OCO3)c(=O)[nH]n2C(C)C
• InChI: InChI=1S/C22H17N3O6/c1-9(2)25-21-16(22(28)24-25)15(10-3-6-13-14(7-10)30-8-29-13)20-17(23-21)11-4-5-12(26)18(27)19(11)31-20/h3-7,9,26-27H,8H2,1-2H3,(H,24,28)
• InChIKey: OHIQKDGDZQYALN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(2H-1,3-benzodioxol-5-yl)-5,6-dihydroxy-14-(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one
• IUPAC传统名: 10-(2H-1,3-benzodioxol-5-yl)-5,6-dihydroxy-14-isopropyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

登记号

• PubChem SID: 164283322
• PubChem CID: 71754541

理论计算性质

• Acid pKa: 7.121552
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.3659613
• LogD (pH = 7.4): 2.922351
• Log P: 3.3771074
• 摩尔折射率: 119.55 cm^3
• 极化性: 44.722847 Å^3
• 极化表面积: 117.29 Å^2
• 可自由旋转的化学键: 2
• 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