2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(4-phenylmorpholin-2-yl)methyl]acetamide

• ChemBase编号: 699660
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCC1CN(c2ccccc2)CCO1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCC1OCCN(C1)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c26-20(15-25-21(27)19-9-5-4-6-16(19)12-23-25)22-13-18-14-24(10-11-28-18)17-7-2-1-3-8-17/h1-9,12,18H,10-11,13-15H2,(H,22,26)
• InChIKey: AJHKAZSHGNLWFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(4-phenylmorpholin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(1-oxophthalazin-2-yl)-N-[(4-phenylmorpholin-2-yl)methyl]acetamide
• 别名: 2-(1-oxo-2(1H)-phthalazinyl)-N-[(4-phenyl-2-morpholinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.994415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8592731
• LogD (pH = 7.4): 1.8593125
• Log P: 1.8593131
• 摩尔折射率: 107.14 cm^3
• 极化性: 39.798668 Å^3
• 极化表面积: 74.24 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: 1
• Log P: 0.71
• LOG S: -2.56
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5