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

• ChemBase编号: 223894
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: [C@]12(N(c3c(C(=O)N1C)cccc3)C(=O)CC2)C(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: CC(=O)c1cccc(c1)NC(=O)[C@]12CCC(=O)N2c2c(C(=O)N1C)cccc2
• InChI: InChI=1S/C21H19N3O4/c1-13(25)14-6-5-7-15(12-14)22-20(28)21-11-10-18(26)24(21)17-9-4-3-8-16(17)19(27)23(21)2/h3-9,12H,10-11H2,1-2H3,(H,22,28)/t21-/m1/s1
• InChIKey: KYRXSQSKNGCZML-OAQYLSRUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279804
• PubChem CID: 49652575

理论计算性质

• Acid pKa: 12.368428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5342873
• LogD (pH = 7.4): 1.534283
• Log P: 1.5342875
• 摩尔折射率: 103.7055 cm^3
• 极化性: 38.50727 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3
• 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