N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 856618
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)C)cc1
• Canonical SMILES: CC(=O)NCC1Oc2c(C1)cc(cc2)c1nc(C)cnc1C
• InChI: InChI=1S/C17H19N3O2/c1-10-8-18-11(2)17(20-10)13-4-5-16-14(6-13)7-15(22-16)9-19-12(3)21/h4-6,8,15H,7,9H2,1-3H3,(H,19,21)
• InChIKey: IZYWBBSTSAUYBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.141881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7975303
• LogD (pH = 7.4): 0.7975637
• Log P: 0.7975641
• 摩尔折射率: 82.528 cm^3
• 极化性: 33.375042 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.73
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3