3-methyl-4-oxo-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 782739
• 分子式: C17H13N5O3S
• 平均质量: 367.38182
• 单一同位素质量: 367.0739103
• SMILES: n1c(onc1CNC(=O)c1cc2c(c(=O)n(cn2)C)cc1)c1sccc1
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C17H13N5O3S/c1-22-9-19-12-7-10(4-5-11(12)17(22)24)15(23)18-8-14-20-16(25-21-14)13-3-2-6-26-13/h2-7,9H,8H2,1H3,(H,18,23)
• InChIKey: XJKLBGCSUZJXCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-oxo-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: 3-methyl-4-oxo-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}quinazoline-7-carboxamide
• 别名: 3-methyl-4-oxo-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.534982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.522726
• LogD (pH = 7.4): 1.5230651
• Log P: 1.5230696
• 摩尔折射率: 108.5021 cm^3
• 极化性: 35.26003 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.58
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 4