2-{4-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 501250
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: N1(C(=O)CN(CC(=O)N2c3c(OCC2)cccc3)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)CC(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C21H20N4O3/c22-13-16-5-1-2-6-17(16)24-10-9-23(14-20(24)26)15-21(27)25-11-12-28-19-8-4-3-7-18(19)25/h1-8H,9-12,14-15H2
• InChIKey: JLCZIVVRTJDUOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{4-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 16.288975
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0826075
• LogD (pH = 7.4): 1.0980467
• Log P: 1.098247
• 摩尔折射率: 103.1905 cm^3
• 极化性: 39.634224 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.58
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 3