14,14-dimethyl-9-(2-phenylacetyl)-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: 185757
• 分子式: C32H34N2O5
• 平均质量: 526.62276
• 单一同位素质量: 526.2467722
• SMILES: N1(C(C2=C(Nc3c1cccc3)CC(CC2=O)(C)C)c1cc(c(c(c1)OC)OC)OC)C(=O)Cc1ccccc1
• Canonical SMILES: COc1c(OC)cc(cc1OC)C1C2=C(Nc3c(N1C(=O)Cc1ccccc1)cccc3)CC(CC2=O)(C)C
• InChI: InChI=1S/C32H34N2O5/c1-32(2)18-23-29(25(35)19-32)30(21-16-26(37-3)31(39-5)27(17-21)38-4)34(24-14-10-9-13-22(24)33-23)28(36)15-20-11-7-6-8-12-20/h6-14,16-17,30,33H,15,18-19H2,1-5H3
• InChIKey: WZXVINGHMQCOCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14,14-dimethyl-9-(2-phenylacetyl)-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: 14,14-dimethyl-9-(2-phenylacetyl)-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: 164241667
• PubChem CID: 2863519

理论计算性质

• Acid pKa: 12.564639
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.5613303
• LogD (pH = 7.4): 4.5613275
• Log P: 4.5613303
• 摩尔折射率: 152.6449 cm^3
• 极化性: 58.02997 Å^3
• 极化表面积: 77.1 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: Rotamers
• 分类: Derivatives & analogs of Natural Compounds