9-benzoyl-10-[2-(butan-2-yloxy)phenyl]-14-(3,4-dimethoxyphenyl)-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1,3(8),4,6,11-pentaen-12-ol

• ChemBase编号: 194105
• 分子式: C38H38N2O5
• 平均质量: 602.71872
• 单一同位素质量: 602.27807233
• SMILES: N1(C(C2=C(CC(CC2=Nc2c1cccc2)c1cc(c(cc1)OC)OC)O)c1c(OC(CC)C)cccc1)C(=O)c1ccccc1
• Canonical SMILES: CCC(Oc1ccccc1C1C2=C(O)CC(CC2=Nc2c(N1C(=O)c1ccccc1)cccc2)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C38H38N2O5/c1-5-24(2)45-33-18-12-9-15-28(33)37-36-30(21-27(22-32(36)41)26-19-20-34(43-3)35(23-26)44-4)39-29-16-10-11-17-31(29)40(37)38(42)25-13-7-6-8-14-25/h6-20,23-24,27,37,41H,5,21-22H2,1-4H3
• InChIKey: NIWLAWAOUAVREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-benzoyl-10-[2-(butan-2-yloxy)phenyl]-14-(3,4-dimethoxyphenyl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1,3(8),4,6,11-pentaen-12-ol
• IUPAC传统名: 9-benzoyl-14-(3,4-dimethoxyphenyl)-10-[2-(sec-butoxy)phenyl]-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1,3(8),4,6,11-pentaen-12-ol

登记号

• PubChem SID: 164250015
• PubChem CID: 3788767

理论计算性质

• Acid pKa: 8.239048
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 7.43742
• LogD (pH = 7.4): 7.3795485
• Log P: 7.438284
• 摩尔折射率: 178.6599 cm^3
• 极化性: 67.64703 Å^3
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 8
• 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