2-tert-butyl-1,3-dioxo-N-[2-(pyrazin-2-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase编号: 841649
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)NCCc1nccnc1)C(C)(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)C(=O)N(C2=O)C(C)(C)C)NCCc1cnccn1
• InChI: InChI=1S/C19H20N4O3/c1-19(2,3)23-17(25)14-5-4-12(10-15(14)18(23)26)16(24)22-7-6-13-11-20-8-9-21-13/h4-5,8-11H,6-7H2,1-3H3,(H,22,24)
• InChIKey: QWOZXUKAIOMKDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-1,3-dioxo-N-[2-(pyrazin-2-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC传统名: 2-tert-butyl-1,3-dioxo-N-[2-(pyrazin-2-yl)ethyl]isoindole-5-carboxamide
• 别名: 2-tert-butyl-1,3-dioxo-N-[2-(2-pyrazinyl)ethyl]-5-isoindolinecarboxamide

理论计算性质

JChem

• 极化性: 35.8502 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.847707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6529835
• LogD (pH = 7.4): 0.6529878
• Log P: 0.652988
• 摩尔折射率: 96.4682 cm^3

Provided by Chembridge

• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -4.51