3,6-dimethyl-N-[2-(pyrazin-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 690525
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCCc1nccnc1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C17H17N3O2/c1-11-3-4-14-12(2)16(22-15(14)9-11)17(21)20-6-5-13-10-18-7-8-19-13/h3-4,7-10H,5-6H2,1-2H3,(H,20,21)
• InChIKey: OMTNSSXJZVHEBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[2-(pyrazin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6-dimethyl-N-[2-(pyrazin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 3,6-dimethyl-N-[2-(2-pyrazinyl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.085495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.761138
• LogD (pH = 7.4): 1.7611423
• Log P: 1.7611424
• 摩尔折射率: 83.3101 cm^3
• 极化性: 32.55424 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.19
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4