5,6-dihydroxy-10-(7-methoxy-2H-1,3-benzodioxol-5-yl)-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: 227901
• 分子式: C23H19N3O7
• 平均质量: 449.41286
• 单一同位素质量: 449.12229996
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2cc3c(c(c2)OC)OCO3)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(cc2c1OCO2)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O
• InChI: InChI=1S/C23H19N3O7/c1-9(2)26-22-16(23(29)25-26)15(10-6-13(30-3)20-14(7-10)31-8-32-20)21-17(24-22)11-4-5-12(27)18(28)19(11)33-21/h4-7,9,27-28H,8H2,1-3H3,(H,25,29)
• InChIKey: MDOFSRZXZWDTSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dihydroxy-10-(7-methoxy-2H-1,3-benzodioxol-5-yl)-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: 5,6-dihydroxy-14-isopropyl-10-(7-methoxy-2H-1,3-benzodioxol-5-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

登记号

• PubChem SID: 164283811
• PubChem CID: 71755020

理论计算性质

• Acid pKa: 7.1215134
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 3.2084537
• LogD (pH = 7.4): 2.764662
• Log P: 3.2194362
• 摩尔折射率: 126.0132 cm^3
• 极化性: 47.249596 Å^3
• 极化表面积: 126.52 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