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

• ChemBase编号: 354780
• 分子式: C14H13N5O4
• 平均质量: 315.28412
• 单一同位素质量: 315.09675392
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)NCCc1nc(on1)CO
• Canonical SMILES: OCc1onc(n1)CCNC(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C14H13N5O4/c20-7-11-16-10(19-23-11)5-6-15-14(22)12-8-3-1-2-4-9(8)13(21)18-17-12/h1-4,20H,5-7H2,(H,15,22)(H,18,21)
• InChIKey: XHBAKUWLBUDZLO-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-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-4-oxo-3H-phthalazine-1-carboxamide
• 别名: N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.806373
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.19803053
• LogD (pH = 7.4): -0.19818437
• Log P: -0.19802855
• 摩尔折射率: 80.0918 cm^3
• 极化性: 29.057945 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