methyl 4-[9-acetyl-14-(3,4-dimethoxyphenyl)-12-oxo-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7-tetraen-10-yl]benzoate

• ChemBase编号: 192550
• 分子式: C31H30N2O6
• 平均质量: 526.5797
• 单一同位素质量: 526.21038669
• SMILES: C12=C(Nc3c(N(C1c1ccc(C(=O)OC)cc1)C(=O)C)cccc3)CC(CC2=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)C1C2=C(CC(CC2=O)c2ccc(c(c2)OC)OC)Nc2c(N1C(=O)C)cccc2
• InChI: InChI=1S/C31H30N2O6/c1-18(34)33-25-8-6-5-7-23(25)32-24-15-22(21-13-14-27(37-2)28(17-21)38-3)16-26(35)29(24)30(33)19-9-11-20(12-10-19)31(36)39-4/h5-14,17,22,30,32H,15-16H2,1-4H3
• InChIKey: ZQACNVBXLYLHJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[9-acetyl-14-(3,4-dimethoxyphenyl)-12-oxo-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-10-yl]benzoate
• IUPAC传统名: methyl 4-[9-acetyl-14-(3,4-dimethoxyphenyl)-12-oxo-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-10-yl]benzoate

登记号

• PubChem SID: 164248460
• PubChem CID: 3434738

理论计算性质

• Acid pKa: 12.544019
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7218957
• LogD (pH = 7.4): 3.7218928
• Log P: 3.721896
• 摩尔折射率: 149.105 cm^3
• 极化性: 56.252144 Å^3
• 极化表面积: 94.17 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 (1:1)
• 分类: Derivatives & analogs of Natural Compounds