10-(2,3-dimethoxyphenyl)-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: 227757
• 分子式: C23H21N3O6
• 平均质量: 435.42934
• 单一同位素质量: 435.14303541
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2c(c(OC)ccc2)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1c(OC)cccc1c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O
• InChI: InChI=1S/C23H21N3O6/c1-10(2)26-22-16(23(29)25-26)15(11-6-5-7-14(30-3)19(11)31-4)21-17(24-22)12-8-9-13(27)18(28)20(12)32-21/h5-10,27-28H,1-4H3,(H,25,29)
• InChIKey: XWIIVTWUTZOHRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-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: 164283667
• PubChem CID: 71754877

理论计算性质

• Acid pKa: 7.1196566
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.4280024
• LogD (pH = 7.4): 2.982595
• Log P: 3.4385314
• 摩尔折射率: 126.7095 cm^3
• 极化性: 47.302364 Å^3
• 极化表面积: 117.29 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