5,6-dihydroxy-10-(2-methyl-2H-chromen-3-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: 228076
• 分子式: C25H21N3O5
• 平均质量: 443.45134
• 单一同位素质量: 443.14812079
• SMILES: c12c(n([nH]c2=O)C(C)C)nc2c(c1C1=Cc3c(OC1C)cccc3)oc1c2ccc(c1O)O
• Canonical SMILES: CC1Oc2ccccc2C=C1c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O
• InChI: InChI=1S/C25H21N3O5/c1-11(2)28-24-19(25(31)27-28)18(15-10-13-6-4-5-7-17(13)32-12(15)3)23-20(26-24)14-8-9-16(29)21(30)22(14)33-23/h4-12,29-30H,1-3H3,(H,27,31)
• InChIKey: HWGGWIZIZXNCBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dihydroxy-10-(2-methyl-2H-chromen-3-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-(2-methyl-2H-chromen-3-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: 164283986
• PubChem CID: 71755193

理论计算性质

• Acid pKa: 7.123019
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.2319856
• LogD (pH = 7.4): 3.788791
• Log P: 4.242594
• 摩尔折射率: 132.7791 cm^3
• 极化性: 48.120205 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