N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(1,2-oxazol-5-ylmethyl)acetamide

• ChemBase编号: 477112
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1oncc1)C
• Canonical SMILES: O=C(N(Cc1ccno1)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C16H16N4O3/c1-11-13-5-3-4-6-14(13)16(22)20(18-11)10-15(21)19(2)9-12-7-8-17-23-12/h3-8H,9-10H2,1-2H3
• InChIKey: OHPXQUFHGSNVFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(1,2-oxazol-5-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)-N-(1,2-oxazol-5-ylmethyl)acetamide
• 别名: N-(5-isoxazolylmethyl)-N-methyl-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.581178
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18612228
• LogD (pH = 7.4): 0.18612263
• Log P: 0.18612264
• 摩尔折射率: 84.5253 cm^3
• 极化性: 31.03727 Å^3
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.61
• LOG S: -2.27
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4