14-cyclooctyl-5-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-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: 227277
• 分子式: C28H29N3O6
• 平均质量: 503.54636
• 单一同位素质量: 503.20563566
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2cc(c(c(c2)OC)O)OC)oc2c1ccc(c2)O
• Canonical SMILES: COc1cc(cc(c1O)OC)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1)O)C1CCCCCCC1
• InChI: InChI=1S/C28H29N3O6/c1-35-20-12-15(13-21(36-2)25(20)33)22-23-27(29-24-18-11-10-17(32)14-19(18)37-26(22)24)31(30-28(23)34)16-8-6-4-3-5-7-9-16/h10-14,16,32-33H,3-9H2,1-2H3,(H,30,34)
• InChIKey: URXLPDZHVSVPBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclooctyl-5-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-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-cyclooctyl-5-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-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: 164283187
• PubChem CID: 71754407

理论计算性质

• Acid pKa: 8.639541
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 5.3529015
• LogD (pH = 7.4): 5.329079
• Log P: 5.353556
• 摩尔折射率: 147.7583 cm^3
• 极化性: 55.776054 Å^3
• 极化表面积: 117.29 Å^2
• 可自由旋转的化学键: 4
• 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