N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 738838
• 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(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)Cn1ncc2c(c1=O)cccc2)C
• InChI: InChI=1S/C17H18N4O3/c1-3-13-8-14(24-19-13)10-20(2)16(22)11-21-17(23)15-7-5-4-6-12(15)9-18-21/h4-9H,3,10-11H2,1-2H3
• InChIKey: CIUSGZPJFAAFPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.581583
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1728802
• LogD (pH = 7.4): 1.1728834
• Log P: 1.1728835
• 摩尔折射率: 89.9249 cm^3
• 极化性: 32.79212 Å^3
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.02
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 5