N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 791772
• 分子式: C13H10N4O3
• 平均质量: 270.2435
• 单一同位素质量: 270.0752902
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)Nc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)NC(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C13H10N4O3/c1-7-6-10(17-20-7)14-13(19)11-8-4-2-3-5-9(8)12(18)16-15-11/h2-6H,1H3,(H,16,18)(H,14,17,19)
• InChIKey: HEGLOSCDWYAKQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-phthalazine-1-carboxamide
• 别名: N-(5-methyl-3-isoxazolyl)-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -2.78
• 极化表面积: 100.88 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.4800005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3874899
• LogD (pH = 7.4): 1.3871624
• Log P: 1.3874944
• 摩尔折射率: 72.9737 cm^3
• 极化性: 25.469856 Å^3
• 极化表面积: 96.59 Å^2
• 可自由旋转的化学键: 2