N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 518705
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(noc(c1)CCC)C(=O)NCCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H18N4O3/c1-2-5-11-10-14(21-24-11)17(23)18-9-8-15-19-13-7-4-3-6-12(13)16(22)20-15/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,18,23)(H,19,20,22)
• InChIKey: RVTRBICMHGWBJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 9.894947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6730701
• LogD (pH = 7.4): 1.6753472
• Log P: 1.6763926
• 摩尔折射率: 90.908 cm^3
• 极化性: 32.59105 Å^3
• 极化表面积: 96.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.47
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 6