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

• ChemBase编号: 405062
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(noc(c1)CCC)C(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C19H21N5O2/c1-2-5-14-12-17(22-26-14)19(25)24-10-8-23(9-11-24)18-15-6-3-4-7-16(15)20-13-21-18/h3-4,6-7,12-13H,2,5,8-11H2,1H3
• InChIKey: FGJSJMOKLOSCKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]quinazoline
• IUPAC传统名: 4-[4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]quinazoline
• 别名: 4-{4-[(5-propyl-3-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): 2.9063246
• LogD (pH = 7.4): 2.9718947
• Log P: 2.9728005
• 摩尔折射率: 99.8791 cm^3
• 极化性: 37.689198 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.18
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4