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

• ChemBase编号: 223832
• 分子式: C22H23N3O6
• 平均质量: 425.43452
• 单一同位素质量: 425.15868547
• SMILES: C12(N(c3c(C(=O)N1C)cccc3)C(=O)CC2)C(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)NC(=O)C12CCC(=O)N2c2c(C(=O)N1C)cccc2
• InChI: InChI=1S/C22H23N3O6/c1-24-20(27)14-7-5-6-8-15(14)25-18(26)9-10-22(24,25)21(28)23-13-11-16(29-2)19(31-4)17(12-13)30-3/h5-8,11-12H,9-10H2,1-4H3,(H,23,28)
• InChIKey: WLCDQYNJJUNPIY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279742
• PubChem CID: 49652525

理论计算性质

• Acid pKa: 12.390736
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.503626
• LogD (pH = 7.4): 1.5036219
• Log P: 1.5036261
• 摩尔折射率: 112.6923 cm^3
• 极化性: 42.37887 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 5
• 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