2-(dimethyl-1,2-oxazol-4-yl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide

• ChemBase编号: 734348
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(onc1C)C)CC(=O)NC1c2c(nc(nc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-13-16(14(2)27-25-13)11-20(26)23-18-9-6-10-19-17(18)12-22-21(24-19)15-7-4-3-5-8-15/h3-5,7-8,12,18H,6,9-11H2,1-2H3,(H,23,26)
• InChIKey: JBRUYZCFILJJOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.787315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8965607
• LogD (pH = 7.4): 2.8968349
• Log P: 2.8968384
• 摩尔折射率: 113.7137 cm^3
• 极化性: 39.35859 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: 1.75
• LOG S: -5.18
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4