3-{4-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl}pyrazine-2-carbonitrile

• ChemBase编号: 436863
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C18H18N6O2/c19-13-14-17(21-6-5-20-14)23-10-7-22(8-11-23)9-12-24-15-3-1-2-4-16(15)26-18(24)25/h1-6H,7-12H2
• InChIKey: VIMIVJMAAYXEQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl}pyrazine-2-carbonitrile
• IUPAC传统名: 3-{4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl}pyrazine-2-carbonitrile
• 别名: 3-{4-[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)ethyl]piperazin-1-yl}pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.2788661
• LogD (pH = 7.4): 1.2977151
• Log P: 1.3536361
• 摩尔折射率: 95.2971 cm^3
• 极化性: 35.96275 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 0
• Log P: 0.56
• LOG S: -1.49
• 极化表面积: 91.19 Å^2
• 可自由旋转的化学键: 4