2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 336180
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(CC(=O)N2CCN(c3c4c(ncn3)cccc4)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cccc2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-16(14(2)26-22-13)11-18(25)23-7-9-24(10-8-23)19-15-5-3-4-6-17(15)20-12-21-19/h3-6,12H,7-11H2,1-2H3
• InChIKey: KTQICVYKABAPMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethanone
• 别名: 4-{4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-1-piperazinyl}quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6648709
• LogD (pH = 7.4): 1.7304884
• Log P: 1.7313945
• 摩尔折射率: 99.769 cm^3
• 极化性: 37.81331 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: 0.89
• LOG S: -2.52
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3