14-cyclooctyl-5-hydroxy-10-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-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: 226699
• 分子式: C29H29N3O6
• 平均质量: 515.55706
• 单一同位素质量: 515.20563566
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2cc3c(c(c2)OC)OCCO3)oc2c1ccc(c2)O
• Canonical SMILES: COc1cc(cc2c1OCCO2)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1)O)C1CCCCCCC1
• InChI: InChI=1S/C29H29N3O6/c1-35-21-13-16(14-22-26(21)37-12-11-36-22)23-24-28(30-25-19-10-9-18(33)15-20(19)38-27(23)25)32(31-29(24)34)17-7-5-3-2-4-6-8-17/h9-10,13-15,17,33H,2-8,11-12H2,1H3,(H,31,34)
• InChIKey: MBCZQQWYIAJMAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclooctyl-5-hydroxy-10-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-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-cyclooctyl-5-hydroxy-10-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-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: 164282609
• PubChem CID: 71753853

理论计算性质

• Acid pKa: 9.009387
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 5.3274555
• LogD (pH = 7.4): 5.3174467
• Log P: 5.327925
• 摩尔折射率: 150.2716 cm^3
• 极化性: 56.96027 Å^3
• 极化表面积: 106.29 Å^2
• 可自由旋转的化学键: 3
• 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