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

• ChemBase编号: 318728
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H22N4O2/c1-14-16-9-5-6-10-17(16)24-20(23-14)11-12-22-21(26)18-13-19(27-25-18)15-7-3-2-4-8-15/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,22,26)
• InChIKey: XKLDXAOHARTJDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.745178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3255832
• LogD (pH = 7.4): 3.3259196
• Log P: 3.3259256
• 摩尔折射率: 103.2537 cm^3
• 极化性: 39.83988 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.25
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5