N-(oxan-4-yl)-2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 549831
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)NC1CCOCC1
• Canonical SMILES: O=C(Cn1nc(c2ccccc2)c2c(c1=O)cccc2)NC1CCOCC1
• InChI: InChI=1S/C21H21N3O3/c25-19(22-16-10-12-27-13-11-16)14-24-21(26)18-9-5-4-8-17(18)20(23-24)15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H,22,25)
• InChIKey: KOVTVWVDJLPSNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-yl)-2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-(oxan-4-yl)-2-(1-oxo-4-phenylphthalazin-2-yl)acetamide
• 别名: 2-(1-oxo-4-phenyl-2(1H)-phthalazinyl)-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.837726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8163185
• LogD (pH = 7.4): 1.8163185
• Log P: 1.8163185
• 摩尔折射率: 102.3447 cm^3
• 极化性: 38.634438 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.93
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4