14-cyclohexyl-5,6-dihydroxy-10-(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: 227527
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c12c(n([nH]c1=O)C1CCCCC1)nc1c(c2C(C)C)oc2c1ccc(c2O)O
• Canonical SMILES: CC(c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCC1)ccc(c3O)O)C
• InChI: InChI=1S/C21H23N3O4/c1-10(2)14-15-20(24(23-21(15)27)11-6-4-3-5-7-11)22-16-12-8-9-13(25)17(26)18(12)28-19(14)16/h8-11,25-26H,3-7H2,1-2H3,(H,23,27)
• InChIKey: FAKYNPPVCLKIKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclohexyl-5,6-dihydroxy-10-(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: 14-cyclohexyl-5,6-dihydroxy-10-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: 164283437
• PubChem CID: 71754656

理论计算性质

• Acid pKa: 7.144778
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.3664837
• LogD (pH = 7.4): 3.9374235
• Log P: 4.3775454
• 摩尔折射率: 114.6845 cm^3
• 极化性: 41.548145 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