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

• ChemBase编号: 783149
• 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)NCCc1nc(on1)CO
• Canonical SMILES: OCc1onc(n1)CCNC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C14H13N5O4/c20-7-11-17-10(19-23-11)5-6-15-14(22)12-16-9-4-2-1-3-8(9)13(21)18-12/h1-4,20H,5-7H2,(H,15,22)(H,16,18,21)
• InChIKey: JHRUMPSVBSYNTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.795838
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.45299432
• LogD (pH = 7.4): -0.5829402
• Log P: -0.45099297
• 摩尔折射率: 81.4854 cm^3
• 极化性: 29.055767 Å^3
• 极化表面积: 129.71 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: 3
• Log P: -0.78
• LOG S: -2.14
• 极化表面积: 134.0 Å^2
• 可自由旋转的化学键: 5