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

• ChemBase编号: 369970
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(OC(C2)CNC(=O)C(NC(=O)C)C(C)C)ccc(c1)c1nccnc1
• Canonical SMILES: CC(=O)NC(C(=O)NCC1Cc2c(O1)ccc(c2)c1cnccn1)C(C)C
• InChI: InChI=1S/C20H24N4O3/c1-12(2)19(24-13(3)25)20(26)23-10-16-9-15-8-14(4-5-18(15)27-16)17-11-21-6-7-22-17/h4-8,11-12,16,19H,9-10H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: WBZBFKVDSPYUDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-3-methyl-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• IUPAC传统名: 2-acetamido-3-methyl-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• 别名: N~2~-acetyl-N~1~-{[5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}valinamide

理论计算性质

JChem

• Acid pKa: 12.740771
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8857937
• LogD (pH = 7.4): 0.88579816
• Log P: 0.8858
• 摩尔折射率: 99.638 cm^3
• 极化性: 40.26006 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.37
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 5