14-cyclooctyl-5-hydroxy-10-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-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: 226758
• 分子式: C31H33N3O5
• 平均质量: 527.61082
• 单一同位素质量: 527.24202117
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2cc(c(OCC(=C)C)cc2)OC)oc2c1ccc(c2)O
• Canonical SMILES: COc1cc(ccc1OCC(=C)C)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCCC1)ccc(c3)O
• InChI: InChI=1S/C31H33N3O5/c1-18(2)17-38-23-14-11-19(15-25(23)37-3)26-27-30(32-28-22-13-12-21(35)16-24(22)39-29(26)28)34(33-31(27)36)20-9-7-5-4-6-8-10-20/h11-16,20,35H,1,4-10,17H2,2-3H3,(H,33,36)
• InChIKey: MGKSBONDQRXJKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclooctyl-5-hydroxy-10-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-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-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-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: 164282668
• PubChem CID: 71753910

理论计算性质

• Acid pKa: 9.009398
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 6.6311955
• LogD (pH = 7.4): 6.6212535
• Log P: 6.631733
• 摩尔折射率: 159.2221 cm^3
• 极化性: 60.47829 Å^3
• 极化表面积: 97.06 Å^2
• 可自由旋转的化学键: 6
• 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