2-[(4-hydroxyquinazolin-2-yl)sulfanyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 600115
• 分子式: C15H14N4O2S2
• 平均质量: 346.42726
• 单一同位素质量: 346.05581771
• SMILES: n1c(c2c(nc1SCC(=O)NCc1nc(sc1)C)cccc2)O
• Canonical SMILES: O=C(NCc1csc(n1)C)CSc1nc(O)c2c(n1)cccc2
• InChI: InChI=1S/C15H14N4O2S2/c1-9-17-10(7-22-9)6-16-13(20)8-23-15-18-12-5-3-2-4-11(12)14(21)19-15/h2-5,7H,6,8H2,1H3,(H,16,20)(H,18,19,21)
• InChIKey: ULYSXOAWAGARLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-hydroxyquinazolin-2-yl)sulfanyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-[(4-hydroxyquinazolin-2-yl)sulfanyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-[(4-hydroxyquinazolin-2-yl)thio]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.289947
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.193137
• LogD (pH = 7.4): 2.1941252
• Log P: 2.1941433
• 摩尔折射率: 90.4904 cm^3
• 极化性: 35.61073 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.61
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5