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

• ChemBase编号: 530487
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(C(=O)NC2c3c(nc(nc3)c3ccccc3)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-2-17-18(22-12-26-17)20(25)24-16-10-6-9-15-14(16)11-21-19(23-15)13-7-4-3-5-8-13/h3-5,7-8,11-12,16H,2,6,9-10H2,1H3,(H,24,25)
• InChIKey: CNEQPGZWTSYFRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.220096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.006787
• LogD (pH = 7.4): 3.0070124
• Log P: 3.0070155
• 摩尔折射率: 108.4902 cm^3
• 极化性: 37.390785 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.81
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3