14-cyclohexyl-5-hydroxy-10-(pyridin-3-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: 227062
• 分子式: C23H20N4O3
• 平均质量: 400.4299
• 单一同位素质量: 400.15354052
• SMILES: c12c(n([nH]c1=O)C1CCCCC1)nc1c(c2c2cnccc2)oc2c1ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)oc1c2nc2c(c1c1cccnc1)c(=O)[nH]n2C1CCCCC1
• InChI: InChI=1S/C23H20N4O3/c28-15-8-9-16-17(11-15)30-21-18(13-5-4-10-24-12-13)19-22(25-20(16)21)27(26-23(19)29)14-6-2-1-3-7-14/h4-5,8-12,14,28H,1-3,6-7H2,(H,26,29)
• InChIKey: KMOLPRBWNUSXEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclohexyl-5-hydroxy-10-(pyridin-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
• IUPAC传统名: 14-cyclohexyl-5-hydroxy-10-(pyridin-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: 164282972
• PubChem CID: 71754200

理论计算性质

• Acid pKa: 9.009236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.834173
• LogD (pH = 7.4): 3.854764
• Log P: 3.8656545
• 摩尔折射率: 121.4921 cm^3
• 极化性: 45.57999 Å^3
• 极化表面积: 91.49 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