2-[(4-hydroxyquinazolin-2-yl)sulfanyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 516539
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: n1c(c2c(nc1SCC(=O)N(Cc1nc(on1)C)C)cccc2)O
• Canonical SMILES: O=C(N(Cc1noc(n1)C)C)CSc1nc(O)c2c(n1)cccc2
• InChI: InChI=1S/C15H15N5O3S/c1-9-16-12(19-23-9)7-20(2)13(21)8-24-15-17-11-6-4-3-5-10(11)14(22)18-15/h3-6H,7-8H2,1-2H3,(H,17,18,22)
• InChIKey: AXJLKTBQLNHQQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-hydroxyquinazolin-2-yl)sulfanyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(4-hydroxyquinazolin-2-yl)sulfanyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-[(4-hydroxyquinazolin-2-yl)thio]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.363393
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.103028
• LogD (pH = 7.4): 2.1030352
• Log P: 2.10304
• 摩尔折射率: 90.8277 cm^3
• 极化性: 34.813023 Å^3
• 极化表面积: 105.24 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: 7
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.2
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5