N-cyclohexyl-2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 747613
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N(Cc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cccnc1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C22H24N4O2/c27-21(16-26-22(28)20-11-5-4-8-18(20)14-24-26)25(19-9-2-1-3-10-19)15-17-7-6-12-23-13-17/h4-8,11-14,19H,1-3,9-10,15-16H2
• InChIKey: ZLBXBNWQQGMWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-cyclohexyl-2-(1-oxophthalazin-2-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-cyclohexyl-2-(1-oxophthalazin-2(1H)-yl)-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.536364
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.565766
• LogD (pH = 7.4): 2.6370196
• Log P: 2.638029
• 摩尔折射率: 108.2443 cm^3
• 极化性: 40.734264 Å^3
• 极化表面积: 65.87 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: 0
• Log P: 2.23
• LOG S: -2.55
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5