4-methyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 377899
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: c1(C(=O)NCc2nc(c3c(n2)cccc3)NCCCc2ccccc2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C23H23N5O2/c1-16-21(30-15-26-16)23(29)25-14-20-27-19-12-6-5-11-18(19)22(28-20)24-13-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12,15H,7,10,13-14H2,1H3,(H,25,29)(H,24,27,28)
• InChIKey: PXBIYRQOFLAWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-1,3-oxazole-5-carboxamide
• 别名: 4-methyl-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2788167
• LogD (pH = 7.4): 3.2900302
• Log P: 3.2901895
• 摩尔折射率: 116.5532 cm^3
• 极化性: 44.24588 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.4
• LOG S: -6.29
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 8