4-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 707740
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(C(=O)NC2c3c(nc(nc3)c3ccccc3)CCC2)nonc1C
• Canonical SMILES: O=C(c1nonc1C)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C18H17N5O2/c1-11-16(23-25-22-11)18(24)21-15-9-5-8-14-13(15)10-19-17(20-14)12-6-3-2-4-7-12/h2-4,6-7,10,15H,5,8-9H2,1H3,(H,21,24)
• InChIKey: PQTNJFTXIAVBFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: 4-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1,2,5-oxadiazole-3-carboxamide
• 别名: 4-methyl-N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.739394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.333947
• LogD (pH = 7.4): 2.3341563
• Log P: 2.3341773
• 摩尔折射率: 103.0692 cm^3
• 极化性: 34.700676 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.44
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 3