2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase编号: 637916
• 分子式: C20H16N4O2S
• 平均质量: 376.43164
• 单一同位素质量: 376.09939677
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C20H16N4O2S/c25-18(11-24-12-22-16-9-5-4-8-15(16)20(24)26)21-10-17-19(23-13-27-17)14-6-2-1-3-7-14/h1-9,12-13H,10-11H2,(H,21,25)
• InChIKey: TVZLOKGBMIWOBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(4-oxoquinazolin-3-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• 别名: 2-(4-oxo-3(4H)-quinazolinyl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.574837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3907478
• LogD (pH = 7.4): 2.3919005
• Log P: 2.3919156
• 摩尔折射率: 104.9689 cm^3
• 极化性: 40.026978 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.97
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5