4-[4-(dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]quinazoline

• ChemBase编号: 447837
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(C(=O)N2CCN(c3c4c(ncn3)cccc4)CC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCN(CC1)c1ncnc2c1cccc2)C
• InChI: InChI=1S/C18H19N5O2/c1-12-16(13(2)25-21-12)18(24)23-9-7-22(8-10-23)17-14-5-3-4-6-15(14)19-11-20-17/h3-6,11H,7-10H2,1-2H3
• InChIKey: HRJMWKCAEICWFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]quinazoline
• IUPAC传统名: 4-[4-(dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]quinazoline
• 别名: 4-{4-[(3,5-dimethyl-4-isoxazolyl)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): 1.6847441
• LogD (pH = 7.4): 1.7503235
• Log P: 1.7512292
• 摩尔折射率: 95.7176 cm^3
• 极化性: 35.76797 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.11
• LOG S: -2.88
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2