14-cycloheptyl-5,6-dihydroxy-10-(4-methoxyphenyl)-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: 227383
• 分子式: C26H25N3O5
• 平均质量: 459.4938
• 单一同位素质量: 459.17942092
• SMILES: c12c(n([nH]c1=O)C1CCCCCC1)nc1c(c2c2ccc(cc2)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1ccc(cc1)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCC1)ccc(c3O)O
• InChI: InChI=1S/C26H25N3O5/c1-33-16-10-8-14(9-11-16)19-20-25(29(28-26(20)32)15-6-4-2-3-5-7-15)27-21-17-12-13-18(30)22(31)23(17)34-24(19)21/h8-13,15,30-31H,2-7H2,1H3,(H,28,32)
• InChIKey: NOAXWIRDPVDHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cycloheptyl-5,6-dihydroxy-10-(4-methoxyphenyl)-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-cycloheptyl-5,6-dihydroxy-10-(4-methoxyphenyl)-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: 164283293
• PubChem CID: 71754513

理论计算性质

• Acid pKa: 7.1215954
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 5.0552845
• LogD (pH = 7.4): 4.611921
• Log P: 5.066659
• 摩尔折射率: 136.6941 cm^3
• 极化性: 51.422695 Å^3
• 极化表面积: 108.06 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