5-hydroxy-10-phenyl-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: 226954
• 分子式: C21H17N3O3
• 平均质量: 359.37798
• 单一同位素质量: 359.12699142
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2ccccc2)oc2c1ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)oc1c2nc2c(c1c1ccccc1)c(=O)[nH]n2C(C)C
• InChI: InChI=1S/C21H17N3O3/c1-11(2)24-20-17(21(26)23-24)16(12-6-4-3-5-7-12)19-18(22-20)14-9-8-13(25)10-15(14)27-19/h3-11,25H,1-2H3,(H,23,26)
• InChIKey: KQDGNXQCHXYKRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-10-phenyl-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-14-isopropyl-10-phenyl-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: 164282864
• PubChem CID: 71754098

理论计算性质

• Acid pKa: 9.009409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.056913
• LogD (pH = 7.4): 4.046961
• Log P: 4.0574393
• 摩尔折射率: 111.8022 cm^3
• 极化性: 41.700752 Å^3
• 极化表面积: 78.6 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