14-cycloheptyl-10-(3,4-dihydroxy-5-methoxyphenyl)-5,6-dihydroxy-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: 227967
• 分子式: C26H25N3O7
• 平均质量: 491.4926
• 单一同位素质量: 491.16925016
• SMILES: c12c(n([nH]c1=O)C1CCCCCC1)nc1c(c2c2cc(c(c(c2)OC)O)O)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(cc(c1O)O)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1O)O)C1CCCCCC1
• InChI: InChI=1S/C26H25N3O7/c1-35-17-11-12(10-16(31)21(17)32)18-19-25(29(28-26(19)34)13-6-4-2-3-5-7-13)27-20-14-8-9-15(30)22(33)23(14)36-24(18)20/h8-11,13,30-33H,2-7H2,1H3,(H,28,34)
• InChIKey: YXFLXJJMJPCIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cycloheptyl-10-(3,4-dihydroxy-5-methoxyphenyl)-5,6-dihydroxy-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-10-(3,4-dihydroxy-5-methoxyphenyl)-5,6-dihydroxy-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: 164283877
• PubChem CID: 71755087

理论计算性质

• Acid pKa: 7.1178675
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 4.4484262
• LogD (pH = 7.4): 3.9979234
• Log P: 4.4595284
• 摩尔折射率: 140.6559 cm^3
• 极化性: 52.62908 Å^3
• 极化表面积: 148.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds