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

• ChemBase编号: 369628
• 分子式: C14H12N4O3
• 平均质量: 284.27008
• 单一同位素质量: 284.09094026
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1nn(C)c(=O)c2c1cccc2)NCc1nocc1
• InChI: InChI=1S/C14H12N4O3/c1-18-14(20)11-5-3-2-4-10(11)12(16-18)13(19)15-8-9-6-7-21-17-9/h2-7H,8H2,1H3,(H,15,19)
• InChIKey: GPYYWFKCGJEOML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: 3-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxophthalazine-1-carboxamide
• 别名: N-(3-isoxazolylmethyl)-3-methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.925795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6055279
• LogD (pH = 7.4): 0.60551673
• Log P: 0.6055282
• 摩尔折射率: 74.9392 cm^3
• 极化性: 27.374516 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.35
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 3