14-cyclooctyl-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: 227572
• 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)C1CCCCCCC1)nc1c(c2c2cc(c(c(c2)OC)O)O)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(cc(c1O)O)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1O)O)C1CCCCCCC1
• InChI: InChI=1S/C27H27N3O7/c1-36-18-12-13(11-17(32)22(18)33)19-20-26(30(29-27(20)35)14-7-5-3-2-4-6-8-14)28-21-15-9-10-16(31)23(34)24(15)37-25(19)21/h9-12,14,31-34H,2-8H2,1H3,(H,29,35)
• InChIKey: WHKMIBULOKSCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclooctyl-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-cyclooctyl-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: 164283482
• PubChem CID: 71754700

理论计算性质

• Acid pKa: 7.1178675
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 4.892995
• LogD (pH = 7.4): 4.442492
• Log P: 4.904097
• 摩尔折射率: 145.2569 cm^3
• 极化性: 54.469666 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds