14-cycloheptyl-5-hydroxy-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: 226637
• 分子式: C28H29N3O6
• 平均质量: 503.54636
• 单一同位素质量: 503.20563566
• SMILES: c12c(n([nH]c1=O)C1CCCCCC1)nc1c(c2c2cc(c(c(c2)OC)OC)OC)oc2c1ccc(c2)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCC1)ccc(c3)O
• InChI: InChI=1S/C28H29N3O6/c1-34-20-12-15(13-21(35-2)25(20)36-3)22-23-27(31(30-28(23)33)16-8-6-4-5-7-9-16)29-24-18-11-10-17(32)14-19(18)37-26(22)24/h10-14,16,32H,4-9H2,1-3H3,(H,30,33)
• InChIKey: TXKQCQYTEXKQIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cycloheptyl-5-hydroxy-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-cycloheptyl-5-hydroxy-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: 164282547
• PubChem CID: 71753795

理论计算性质

• Acid pKa: 9.009387
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 5.0544095
• LogD (pH = 7.4): 5.044403
• Log P: 5.0548816
• 摩尔折射率: 147.6396 cm^3
• 极化性: 55.84868 Å^3
• 极化表面积: 106.29 Å^2
• 可自由旋转的化学键: 5
• 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