14-cyclohexyl-5,6-dihydroxy-10-(2,3,4-trimethoxyphenyl)-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: 227557
• 分子式: C27H27N3O7
• 平均质量: 505.51918
• 单一同位素质量: 505.18490022
• SMILES: c12c(n([nH]c1=O)C1CCCCC1)nc1c(c2c2c(c(c(cc2)OC)OC)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1c(OC)c(OC)ccc1c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCC1)ccc(c3O)O
• InChI: InChI=1S/C27H27N3O7/c1-34-17-12-10-14(23(35-2)24(17)36-3)18-19-26(30(29-27(19)33)13-7-5-4-6-8-13)28-20-15-9-11-16(31)21(32)22(15)37-25(18)20/h9-13,31-32H,4-8H2,1-3H3,(H,29,33)
• InChIKey: PQLWRXPBWPNCPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclohexyl-5,6-dihydroxy-10-(2,3,4-trimethoxyphenyl)-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-cyclohexyl-5,6-dihydroxy-10-(2,3,4-trimethoxyphenyl)-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: 164283467
• PubChem CID: 71754686

理论计算性质

• Acid pKa: 7.11964
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 4.296133
• LogD (pH = 7.4): 3.850797
• Log P: 4.306748
• 摩尔折射率: 145.0195 cm^3
• 极化性: 54.616737 Å^3
• 极化表面积: 126.52 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