14-cyclooctyl-5,6-dihydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-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: 228136
• 分子式: C28H29N3O7
• 平均质量: 519.54576
• 单一同位素质量: 519.20055028
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2cc(c(c(c2)OC)O)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(cc(c1O)OC)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1O)O)C1CCCCCCC1
• InChI: InChI=1S/C28H29N3O7/c1-36-18-12-14(13-19(37-2)24(18)34)20-21-27(31(30-28(21)35)15-8-6-4-3-5-7-9-15)29-22-16-10-11-17(32)23(33)25(16)38-26(20)22/h10-13,15,32-34H,3-9H2,1-2H3,(H,30,35)
• InChIKey: OKPRAOPRQMOASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclooctyl-5,6-dihydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-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-cyclooctyl-5,6-dihydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-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: 164284046
• PubChem CID: 71755254

理论计算性质

• Acid pKa: 7.1140947
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 5.0388017
• LogD (pH = 7.4): 4.5814652
• Log P: 5.049991
• 摩尔折射率: 149.7392 cm^3
• 极化性: 56.382412 Å^3
• 极化表面积: 137.52 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