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

• ChemBase编号: 324434
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C(=O)(C(=O)C(CC)C)NCC1Oc2c(cc(c3nccnc3)cc2)C1
• Canonical SMILES: CCC(C(=O)C(=O)NCC1Cc2c(O1)ccc(c2)c1cnccn1)C
• InChI: InChI=1S/C19H21N3O3/c1-3-12(2)18(23)19(24)22-10-15-9-14-8-13(4-5-17(14)25-15)16-11-20-6-7-21-16/h4-8,11-12,15H,3,9-10H2,1-2H3,(H,22,24)
• InChIKey: BYSQUSUUZUFTOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.178993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5121279
• LogD (pH = 7.4): 2.5121276
• Log P: 2.5121343
• 摩尔折射率: 92.4934 cm^3
• 极化性: 37.28192 Å^3
• 极化表面积: 81.18 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: 1
• Log P: 2.73
• LOG S: -4.55
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5