5,6-dihydroxy-10-{4-[2-(4-methoxyphenyl)ethoxy]phenyl}-14-(propan-2-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: 227603
• 分子式: C30H27N3O6
• 平均质量: 525.55188
• 单一同位素质量: 525.1899856
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2ccc(cc2)OCCc2ccc(cc2)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1ccc(cc1)CCOc1ccc(cc1)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O
• InChI: InChI=1S/C30H27N3O6/c1-16(2)33-29-24(30(36)32-33)23(28-25(31-29)21-12-13-22(34)26(35)27(21)39-28)18-6-10-20(11-7-18)38-15-14-17-4-8-19(37-3)9-5-17/h4-13,16,34-35H,14-15H2,1-3H3,(H,32,36)
• InChIKey: DQDLCWXPHLBBGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dihydroxy-10-{4-[2-(4-methoxyphenyl)ethoxy]phenyl}-14-(propan-2-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: 5,6-dihydroxy-14-isopropyl-10-{4-[2-(4-methoxyphenyl)ethoxy]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: 164283513
• PubChem CID: 71754728

理论计算性质

• Acid pKa: 7.12159
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 5.4402823
• LogD (pH = 7.4): 4.996924
• Log P: 5.451666
• 摩尔折射率: 156.0771 cm^3
• 极化性: 58.661945 Å^3
• 极化表面积: 117.29 Å^2
• 可自由旋转的化学键: 7
• 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