(3aR)-4-ethyl-1,5-dioxo-N-(3,4,5-trimethoxyphenyl)-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxamide

• ChemBase编号: 223855
• 分子式: C23H25N3O6
• 平均质量: 439.4611
• 单一同位素质量: 439.17433554
• SMILES: [C@]12(N(c3c(C(=O)N1CC)cccc3)C(=O)CC2)C(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C23H25N3O6/c1-5-25-21(28)15-8-6-7-9-16(15)26-19(27)10-11-23(25,26)22(29)24-14-12-17(30-2)20(32-4)18(13-14)31-3/h6-9,12-13H,5,10-11H2,1-4H3,(H,24,29)/t23-/m1/s1
• InChIKey: GOXJFHIELMUNEL-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: (3aR)-4-ethyl-1,5-dioxo-N-(3,4,5-trimethoxyphenyl)-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxamide
• IUPAC传统名: (3aR)-4-ethyl-1,5-dioxo-N-(3,4,5-trimethoxyphenyl)-2H,3H-pyrrolo[1,2-a]quinazoline-3a-carboxamide

登记号

• PubChem SID: 164279765
• PubChem CID: 49652543

理论计算性质

• Acid pKa: 12.39044
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8604339
• LogD (pH = 7.4): 1.8604299
• Log P: 1.860434
• 摩尔折射率: 117.4409 cm^3
• 极化性: 44.20986 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds