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

• ChemBase编号: 225896
• 分子式: C18H20N4O4S
• 平均质量: 388.4408
• 单一同位素质量: 388.12052614
• SMILES: n1(c(=O)c2c(nc1C)cc(c(c2)OC)OC)CC(=O)NCCc1nccs1
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CC(=O)NCCc1nccs1)C
• InChI: InChI=1S/C18H20N4O4S/c1-11-21-13-9-15(26-3)14(25-2)8-12(13)18(24)22(11)10-16(23)19-5-4-17-20-6-7-27-17/h6-9H,4-5,10H2,1-3H3,(H,19,23)
• InChIKey: OSISFNFMHAOHEC-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-(1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]acetamide

登记号

• PubChem SID: 164281806
• PubChem CID: 71691907

理论计算性质

• Acid pKa: 14.26989
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.26881614
• LogD (pH = 7.4): 0.26992172
• Log P: 0.26993588
• 摩尔折射率: 101.8639 cm^3
• 极化性: 37.91104 Å^3
• 极化表面积: 93.12 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