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

• ChemBase编号: 226194
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: n1(c(=O)c2c(nc1C)cc(c(c2)OC)OC)CC(=O)NCCc1nc[nH]c1
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CC(=O)NCCc1c[nH]cn1)C
• InChI: InChI=1S/C18H21N5O4/c1-11-22-14-7-16(27-3)15(26-2)6-13(14)18(25)23(11)9-17(24)20-5-4-12-8-19-10-21-12/h6-8,10H,4-5,9H2,1-3H3,(H,19,21)(H,20,24)
• InChIKey: VOXWWEAIZUSPCU-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-[2-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164282104
• PubChem CID: 71692161

理论计算性质

• Acid pKa: 13.085327
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.288857
• LogD (pH = 7.4): -0.55105764
• Log P: -0.49902147
• 摩尔折射率: 99.7611 cm^3
• 极化性: 36.921474 Å^3
• 极化表面积: 108.91 Å^2
• 可自由旋转的化学键: 7
• 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