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

• ChemBase编号: 379157
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(C(=O)NC2c3c(nc(nc3)c3ccccc3)CCC2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C19H18N4O2/c1-12-17(25-11-21-12)19(24)23-16-9-5-8-15-14(16)10-20-18(22-15)13-6-3-2-4-7-13/h2-4,6-7,10-11,16H,5,8-9H2,1H3,(H,23,24)
• InChIKey: KRJDHYYMENRRQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.8
• LOG S: -4.52
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.0462942
• LogD (pH = 7.4): 2.0465128
• Log P: 2.0465236
• 摩尔折射率: 103.6575 cm^3
• 极化性: 35.551018 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
• Acid pKa: 12.105139
• 质子受体: 4
• 质子供体: 1