14-cyclopentyl-5,6-dihydroxy-10-(3,4,5-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: 227934
• 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)C1CCCC1)nc1c(c2c2cc(c(c(c2)OC)OC)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCC1)ccc(c3O)O
• InChI: InChI=1S/C26H25N3O7/c1-33-16-10-12(11-17(34-2)23(16)35-3)18-19-25(29(28-26(19)32)13-6-4-5-7-13)27-20-14-8-9-15(30)21(31)22(14)36-24(18)20/h8-11,13,30-31H,4-7H2,1-3H3,(H,28,32)
• InChIKey: SSFBJOCLVQWOFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclopentyl-5,6-dihydroxy-10-(3,4,5-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-cyclopentyl-5,6-dihydroxy-10-(3,4,5-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: 164283844
• PubChem CID: 71755054

理论计算性质

• Acid pKa: 7.1215177
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 3.851176
• LogD (pH = 7.4): 3.4074066
• Log P: 3.862179
• 摩尔折射率: 140.4185 cm^3
• 极化性: 52.77228 Å^3
• 极化表面积: 126.52 Å^2
• 可自由旋转的化学键: 5
• 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