N-(3,4-dimethoxyphenyl)-4-methyl-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxamide

• ChemBase编号: 223923
• 分子式: C21H21N3O5
• 平均质量: 395.40854
• 单一同位素质量: 395.14812079
• SMILES: C12(N(c3c(C(=O)N1C)cccc3)C(=O)CC2)C(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)NC(=O)C12CCC(=O)N2c2c(C(=O)N1C)cccc2
• InChI: InChI=1S/C21H21N3O5/c1-23-19(26)14-6-4-5-7-15(14)24-18(25)10-11-21(23,24)20(27)22-13-8-9-16(28-2)17(12-13)29-3/h4-9,12H,10-11H2,1-3H3,(H,22,27)
• InChIKey: YWSHJNTUXMUWCV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279833
• PubChem CID: 49652593

理论计算性质

• Acid pKa: 12.66936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6612973
• LogD (pH = 7.4): 1.6612952
• Log P: 1.6612974
• 摩尔折射率: 106.2291 cm^3
• 极化性: 39.832703 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4
• 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