4-[4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperazin-1-yl]quinazoline

• ChemBase编号: 500003
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N2CCN(c3c4c(ncn3)cccc4)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCN(CC1)c1ncnc2c1cccc2)C
• InChI: InChI=1S/C19H21N5O2/c1-3-16-22-13(2)17(26-16)19(25)24-10-8-23(9-11-24)18-14-6-4-5-7-15(14)20-12-21-18/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: QUWSQVXBAUEPOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperazin-1-yl]quinazoline
• IUPAC传统名: 4-[4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperazin-1-yl]quinazoline
• 别名: 4-{4-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-1-piperazinyl}quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8061391
• LogD (pH = 7.4): 1.87171
• Log P: 1.8726156
• 摩尔折射率: 98.7804 cm^3
• 极化性: 37.609886 Å^3
• 极化表面积: 75.36 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: 0
• Log P: -0.32
• LOG S: -2.8
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3