10-(2H-chromen-3-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: 227795
• 分子式: C24H19N3O5
• 平均质量: 429.42476
• 单一同位素质量: 429.13247072
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2C2=Cc3c(OC2)cccc3)oc2c1ccc(c2O)O
• Canonical SMILES: Oc1ccc2c(c1O)oc1c2nc2c(c1C1=Cc3c(OC1)cccc3)c(=O)[nH]n2C(C)C
• InChI: InChI=1S/C24H19N3O5/c1-11(2)27-23-18(24(30)26-27)17(13-9-12-5-3-4-6-16(12)31-10-13)22-19(25-23)14-7-8-15(28)20(29)21(14)32-22/h3-9,11,28-29H,10H2,1-2H3,(H,26,30)
• InChIKey: CFVBSFRYGKCVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(2H-chromen-3-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-chromen-3-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: 164283705
• PubChem CID: 71754915

理论计算性质

• Acid pKa: 7.1232295
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.8153884
• LogD (pH = 7.4): 3.3723485
• Log P: 3.8260188
• 摩尔折射率: 128.3603 cm^3
• 极化性: 46.27863 Å^3
• 极化表面积: 108.06 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