14-(3,4-dimethoxyphenyl)-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1,3,5,7,11-pentaen-12-ol

• ChemBase编号: 194630
• 分子式: C30H32N2O6
• 平均质量: 516.58488
• 单一同位素质量: 516.22603675
• SMILES: C12=C(CC(CC2=Nc2c(NC1c1cc(c(c(c1)OC)OC)OC)cccc2)c1cc(c(cc1)OC)OC)O
• Canonical SMILES: COc1ccc(cc1OC)C1CC(=C2C(=Nc3ccccc3NC2c2cc(OC)c(c(c2)OC)OC)C1)O
• InChI: InChI=1S/C30H32N2O6/c1-34-24-11-10-17(14-25(24)35-2)18-12-22-28(23(33)13-18)29(32-21-9-7-6-8-20(21)31-22)19-15-26(36-3)30(38-5)27(16-19)37-4/h6-11,14-16,18,29,32-33H,12-13H2,1-5H3
• InChIKey: XPQOJVQOXDZOBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(3,4-dimethoxyphenyl)-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1,3,5,7,11-pentaen-12-ol
• IUPAC传统名: 14-(3,4-dimethoxyphenyl)-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1,3,5,7,11-pentaen-12-ol

登记号

• PubChem SID: 164250540
• PubChem CID: 3138807

理论计算性质

• Acid pKa: 8.1568165
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 4.342231
• LogD (pH = 7.4): 4.2738013
• Log P: 4.3438635
• 摩尔折射率: 149.4393 cm^3
• 极化性: 55.68871 Å^3
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds