5,6-dihydroxy-10-(3-methoxyphenyl)-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: 227834
• 分子式: C22H19N3O5
• 平均质量: 405.40336
• 单一同位素质量: 405.13247072
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2cc(OC)ccc2)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cccc(c1)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O
• InChI: InChI=1S/C22H19N3O5/c1-10(2)25-21-16(22(28)24-25)15(11-5-4-6-12(9-11)29-3)20-17(23-21)13-7-8-14(26)18(27)19(13)30-20/h4-10,26-27H,1-3H3,(H,24,28)
• InChIKey: NEUILVCAUCOYAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dihydroxy-10-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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: 164283744
• PubChem CID: 71754952

理论计算性质

• Acid pKa: 7.1215672
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.5852365
• LogD (pH = 7.4): 3.1414635
• Log P: 3.5962026
• 摩尔折射率: 120.2463 cm^3
• 极化性: 44.783363 Å^3
• 极化表面积: 108.06 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