14-cycloheptyl-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: 226881
• 分子式: C24H22N4O3
• 平均质量: 414.45648
• 单一同位素质量: 414.16919058
• SMILES: c12c(n([nH]c1=O)C1CCCCCC1)nc1c(c2c2cnccc2)oc2c1ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)oc1c2nc2c(c1c1cccnc1)c(=O)[nH]n2C1CCCCCC1
• InChI: InChI=1S/C24H22N4O3/c29-16-9-10-17-18(12-16)31-22-19(14-6-5-11-25-13-14)20-23(26-21(17)22)28(27-24(20)30)15-7-3-1-2-4-8-15/h5-6,9-13,15,29H,1-4,7-8H2,(H,27,30)
• InChIKey: HWBBCJHQXLTVMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cycloheptyl-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-cycloheptyl-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: 164282791
• PubChem CID: 71754029

理论计算性质

• Acid pKa: 9.009236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.278742
• LogD (pH = 7.4): 4.2993326
• Log P: 4.310223
• 摩尔折射率: 126.0931 cm^3
• 极化性: 47.42539 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