5-hydroxy-10-(4-hydroxyphenyl)-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: 227155
• 分子式: C21H17N3O4
• 平均质量: 375.37738
• 单一同位素质量: 375.12190604
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2ccc(cc2)O)oc2c1ccc(c2)O
• Canonical SMILES: Oc1ccc(cc1)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3)O
• InChI: InChI=1S/C21H17N3O4/c1-10(2)24-20-17(21(27)23-24)16(11-3-5-12(25)6-4-11)19-18(22-20)14-8-7-13(26)9-15(14)28-19/h3-10,25-26H,1-2H3,(H,23,27)
• InChIKey: NFOMEUHEMCATDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-10-(4-hydroxyphenyl)-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-hydroxy-10-(4-hydroxyphenyl)-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: 164283065
• PubChem CID: 71754287

理论计算性质

• Acid pKa: 8.873083
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.753193
• LogD (pH = 7.4): 3.7395072
• Log P: 3.7538738
• 摩尔折射率: 113.7831 cm^3
• 极化性: 42.27098 Å^3
• 极化表面积: 98.83 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