2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]acetamide

• ChemBase编号: 226181
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1(c(=O)c2c(nc1C)cc(c(c2)OC)OC)CC(=O)NCc1n(ccc1)C
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CC(=O)NCc1cccn1C)C
• InChI: InChI=1S/C19H22N4O4/c1-12-21-15-9-17(27-4)16(26-3)8-14(15)19(25)23(12)11-18(24)20-10-13-6-5-7-22(13)2/h5-9H,10-11H2,1-4H3,(H,20,24)
• InChIKey: MCOUMKBZXQDCQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

登记号

• PubChem SID: 164282091
• PubChem CID: 71692148

理论计算性质

• Acid pKa: 13.356251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52378964
• LogD (pH = 7.4): 0.5245155
• Log P: 0.5245252
• 摩尔折射率: 102.1621 cm^3
• 极化性: 37.69934 Å^3
• 极化表面积: 85.16 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