2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}acetamide

• ChemBase编号: 221375
• 分子式: C17H17N5O5S
• 平均质量: 403.41238
• 单一同位素质量: 403.09503967
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCC(=O)Nc1nccs1
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCC(=O)Nc1nccs1
• InChI: InChI=1S/C17H17N5O5S/c1-26-12-5-10-11(6-13(12)27-2)20-9-22(16(10)25)8-15(24)19-7-14(23)21-17-18-3-4-28-17/h3-6,9H,7-8H2,1-2H3,(H,19,24)(H,18,21,23)
• InChIKey: FQQGPRATABHVFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}acetamide
• IUPAC传统名: 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}acetamide

登记号

• PubChem SID: 164277285
• PubChem CID: 29147202

理论计算性质

• Acid pKa: 10.552522
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.21739802
• LogD (pH = 7.4): -0.21717419
• Log P: -0.21687992
• 摩尔折射率: 102.5696 cm^3
• 极化性: 37.38946 Å^3
• 极化表面积: 122.22 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