14-cyclohexyl-5,6-dihydroxy-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: 227535
• 分子式: C23H20N4O4
• 平均质量: 416.4293
• 单一同位素质量: 416.14845514
• SMILES: c12c(n([nH]c1=O)C1CCCCC1)nc1c(c2c2cnccc2)oc2c1ccc(c2O)O
• Canonical SMILES: Oc1ccc2c(c1O)oc1c2nc2c(c1c1cccnc1)c(=O)[nH]n2C1CCCCC1
• InChI: InChI=1S/C23H20N4O4/c28-15-9-8-14-18-21(31-20(14)19(15)29)16(12-5-4-10-24-11-12)17-22(25-18)27(26-23(17)30)13-6-2-1-3-7-13/h4-5,8-11,13,28-29H,1-3,6-7H2,(H,26,30)
• InChIKey: HGJHLJZWNDPXIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclohexyl-5,6-dihydroxy-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-5,6-dihydroxy-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: 164283445
• PubChem CID: 71754664

理论计算性质

• Acid pKa: 7.121385
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.520248
• LogD (pH = 7.4): 3.1062772
• Log P: 3.562089
• 摩尔折射率: 123.473 cm^3
• 极化性: 46.16911 Å^3
• 极化表面积: 111.72 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