N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 638642
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NCc1c(onc1C)C
• Canonical SMILES: Cc1onc(c1CNC(=O)c1nn(C)c(=O)c2c1cccc2)C
• InChI: InChI=1S/C16H16N4O3/c1-9-13(10(2)23-19-9)8-17-15(21)14-11-6-4-5-7-12(11)16(22)20(3)18-14/h4-7H,8H2,1-3H3,(H,17,21)
• InChIKey: GSDBGPUBRKFKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-4-oxophthalazine-1-carboxamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.713442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85494506
• LogD (pH = 7.4): 0.85498536
• Log P: 0.8549878
• 摩尔折射率: 85.2026 cm^3
• 极化性: 30.880663 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: 0.47
• LOG S: -1.88
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 3