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

• ChemBase编号: 774542
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(noc(c1)C)C(=O)NC1c2c(nc(nc2)c2ccccc2)CCC1
• Canonical SMILES: Cc1onc(c1)C(=O)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C19H18N4O2/c1-12-10-17(23-25-12)19(24)22-16-9-5-8-15-14(16)11-20-18(21-15)13-6-3-2-4-7-13/h2-4,6-7,10-11,16H,5,8-9H2,1H3,(H,22,24)
• InChIKey: JNENKBVEWMOYCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0065067
• LogD (pH = 7.4): 3.0067294
• Log P: 3.0067358
• 摩尔折射率: 104.6988 cm^3
• 极化性: 35.55459 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: 2.5
• LOG S: -5.07
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3