N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 753496
• 分子式: C14H13N5O4
• 平均质量: 315.28412
• 单一同位素质量: 315.09675392
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)NCCOc1nonc1C
• InChI: InChI=1S/C14H13N5O4/c1-8-14(19-23-18-8)22-7-6-15-13(21)11-16-10-5-3-2-4-9(10)12(20)17-11/h2-5H,6-7H2,1H3,(H,15,21)(H,16,17,20)
• InChIKey: TUWMDLFQYDOXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-4-oxo-3H-quinazoline-2-carboxamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-4-oxo-3,4-dihydroquinazoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7935934
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.106540635
• LogD (pH = 7.4): -0.01931857
• Log P: 0.10849068
• 摩尔折射率: 81.7315 cm^3
• 极化性: 29.04526 Å^3
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.53
• LOG S: -1.95
• 极化表面积: 123.0 Å^2
• 可自由旋转的化学键: 5