N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 496449
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: CN(C(=O)Cn1ncc2c(c1=O)cccc2)Cc1c(C)noc1C
• InChI: InChI=1S/C17H18N4O3/c1-11-15(12(2)24-19-11)9-20(3)16(22)10-21-17(23)14-7-5-4-6-13(14)8-18-21/h4-8H,9-10H2,1-3H3
• InChIKey: DNENATPHQDKOSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-2-(1-oxophthalazin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.600814
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75186527
• LogD (pH = 7.4): 0.7519073
• Log P: 0.7519078
• 摩尔折射率: 90.5702 cm^3
• 极化性: 32.717354 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: 0.44
• LOG S: -1.96
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4