14-cyclooctyl-5-hydroxy-10-(2,4,5-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: 227129
• 分子式: C29H31N3O6
• 平均质量: 517.57294
• 单一同位素质量: 517.22128573
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2c(cc(c(c2)OC)OC)OC)oc2c1ccc(c2)O
• Canonical SMILES: COc1cc(OC)c(cc1c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCCC1)ccc(c3)O)OC
• InChI: InChI=1S/C29H31N3O6/c1-35-20-15-23(37-3)22(36-2)14-19(20)24-25-28(30-26-18-12-11-17(33)13-21(18)38-27(24)26)32(31-29(25)34)16-9-7-5-4-6-8-10-16/h11-16,33H,4-10H2,1-3H3,(H,31,34)
• InChIKey: QKTWCHLCADUUOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclooctyl-5-hydroxy-10-(2,4,5-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-cyclooctyl-5-hydroxy-10-(2,4,5-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: 164283039
• PubChem CID: 71754266

理论计算性质

• Acid pKa: 9.009085
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 5.499155
• LogD (pH = 7.4): 5.488967
• Log P: 5.49945
• 摩尔折射率: 152.2406 cm^3
• 极化性: 57.693398 Å^3
• 极化表面积: 106.29 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