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

• ChemBase编号: 621812
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(nc(=O)[nH]c2c1cccc2)C(=O)N(Cc1nc(on1)CC(C)C)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)c1nc(=O)[nH]c2c1cccc2)C)C
• InChI: InChI=1S/C17H19N5O3/c1-10(2)8-14-19-13(21-25-14)9-22(3)16(23)15-11-6-4-5-7-12(11)18-17(24)20-15/h4-7,10H,8-9H2,1-3H3,(H,18,20,24)
• InChIKey: HKKGSBLJNKFCAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-1,2-dihydroquinazoline-4-carboxamide
• IUPAC传统名: N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-1H-quinazoline-4-carboxamide
• 别名: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-oxo-1,2-dihydro-4-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.065855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4590023
• LogD (pH = 7.4): 2.4581099
• Log P: 2.4590137
• 摩尔折射率: 93.3247 cm^3
• 极化性: 33.97964 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.45
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 4