2-[4-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 335158
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: N1(C(=O)CN(C(=O)C2Oc3c(CC2)cccc3)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)C1CCc2c(O1)cccc2
• InChI: InChI=1S/C21H19N3O3/c22-13-16-6-1-3-7-17(16)24-12-11-23(14-20(24)25)21(26)19-10-9-15-5-2-4-8-18(15)27-19/h1-8,19H,9-12,14H2
• InChIKey: FQLIPZYAPWCDRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-[4-(3,4-dihydro-2H-chromen-2-ylcarbonyl)-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 15.244186
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0913033
• LogD (pH = 7.4): 2.0913033
• Log P: 2.0913033
• 摩尔折射率: 99.1077 cm^3
• 极化性: 38.115337 Å^3
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -4.02
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 2