9-benzoyl-14-(furan-2-yl)-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraen-12-one

• ChemBase编号: 192677
• 分子式: C33H30N2O6
• 平均质量: 550.6011
• 单一同位素质量: 550.21038669
• SMILES: N1(C(C2=C(Nc3c1cccc3)CC(c1occc1)CC2=O)c1cc(c(c(c1)OC)OC)OC)C(=O)c1ccccc1
• Canonical SMILES: COc1c(OC)cc(cc1OC)C1C2=C(CC(CC2=O)c2ccco2)Nc2c(N1C(=O)c1ccccc1)cccc2
• InChI: InChI=1S/C33H30N2O6/c1-38-28-18-22(19-29(39-2)32(28)40-3)31-30-24(16-21(17-26(30)36)27-14-9-15-41-27)34-23-12-7-8-13-25(23)35(31)33(37)20-10-5-4-6-11-20/h4-15,18-19,21,31,34H,16-17H2,1-3H3
• InChIKey: LWEDEMYOOUAYRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-benzoyl-14-(furan-2-yl)-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6-tetraen-12-one
• IUPAC传统名: 9-benzoyl-14-(furan-2-yl)-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6-tetraen-12-one

登记号

• PubChem SID: 164248587
• PubChem CID: 3804562

理论计算性质

• Acid pKa: 12.567787
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0906324
• LogD (pH = 7.4): 4.090631
• Log P: 4.397215
• 摩尔折射率: 156.6813 cm^3
• 极化性: 58.94287 Å^3
• 极化表面积: 90.24 Å^2
• 可自由旋转的化学键: 6
• 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