2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}acetamide

• ChemBase编号: 722936
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C19H22N4O3/c1-12(2)8-15-9-14(22-26-15)10-20-18(24)11-23-19(25)17-7-5-4-6-16(17)13(3)21-23/h4-7,9,12H,8,10-11H2,1-3H3,(H,20,24)
• InChIKey: TXNYMVWKTNZWAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}acetamide
• 别名: N-[(5-isobutyl-3-isoxazolyl)methyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.964071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5775877
• LogD (pH = 7.4): 1.5775877
• Log P: 1.5775888
• 摩尔折射率: 98.0522 cm^3
• 极化性: 36.459297 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.61
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 6