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

• ChemBase编号: 644265
• 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)c(onc1C)C
• Canonical SMILES: O=C(c1c(C)noc1C)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-12-18(13(2)26-24-12)20(25)23-17-10-6-9-16-15(17)11-21-19(22-16)14-7-4-3-5-8-14/h3-5,7-8,11,17H,6,9-10H2,1-2H3,(H,23,25)
• InChIKey: CXSWURFNBBKUAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.34756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8201115
• LogD (pH = 7.4): 2.820347
• Log P: 2.8203504
• 摩尔折射率: 109.6623 cm^3
• 极化性: 37.311516 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.22
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3