2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]acetamide

• ChemBase编号: 582895
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H21N5O2/c1-4-15(17-19-9-11(2)20-17)21-16(24)10-23-18(25)14-8-6-5-7-13(14)12(3)22-23/h5-9,15H,4,10H2,1-3H3,(H,19,20)(H,21,24)
• InChIKey: LMWLEVZMENIWQH-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-[1-(4-methyl-1H-imidazol-2-yl)propyl]acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]acetamide
• 别名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.485095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27484697
• LogD (pH = 7.4): 0.83884937
• Log P: 0.8552533
• 摩尔折射率: 94.2003 cm^3
• 极化性: 35.43634 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.14
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5