10-(2H-1,3-benzodioxol-5-yl)-14-cyclooctyl-5-hydroxy-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: 227252
• 分子式: C27H25N3O5
• 平均质量: 471.5045
• 单一同位素质量: 471.17942092
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2cc3c(OCO3)cc2)oc2c1ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)oc1c2nc2c(c1c1ccc3c(c1)OCO3)c(=O)[nH]n2C1CCCCCCC1
• InChI: InChI=1S/C27H25N3O5/c31-17-9-10-18-20(13-17)35-25-22(15-8-11-19-21(12-15)34-14-33-19)23-26(28-24(18)25)30(29-27(23)32)16-6-4-2-1-3-5-7-16/h8-13,16,31H,1-7,14H2,(H,29,32)
• InChIKey: NHKSTHZOHULNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(2H-1,3-benzodioxol-5-yl)-14-cyclooctyl-5-hydroxy-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: 10-(2H-1,3-benzodioxol-5-yl)-14-cyclooctyl-5-hydroxy-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: 164283162
• PubChem CID: 71754383

理论计算性质

• Acid pKa: 9.009398
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.5951724
• LogD (pH = 7.4): 5.585219
• Log P: 5.5956974
• 摩尔折射率: 138.6179 cm^3
• 极化性: 52.601734 Å^3
• 极化表面积: 97.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds