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

• ChemBase编号: 831477
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: O1c2c(CC1C)cc(cc2)CNCC(=O)Nc1nccnc1
• Canonical SMILES: O=C(Nc1cnccn1)CNCc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C16H18N4O2/c1-11-6-13-7-12(2-3-14(13)22-11)8-18-10-16(21)20-15-9-17-4-5-19-15/h2-5,7,9,11,18H,6,8,10H2,1H3,(H,19,20,21)
• InChIKey: LJWIBWGRVLNEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-{[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• 别名: 2-{[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.338279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5375003
• LogD (pH = 7.4): 0.19560109
• Log P: 0.9017848
• 摩尔折射率: 83.8592 cm^3
• 极化性: 31.77606 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.83
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5