5-(2-chlorophenyl)-N-[(5-methylpyrazin-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 778952
• 分子式: C17H14ClN3O2
• 平均质量: 327.76496
• 单一同位素质量: 327.07745438
• SMILES: c1(oc(C(=O)NCc2ncc(nc2)C)cc1)c1c(Cl)cccc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C17H14ClN3O2/c1-11-8-20-12(9-19-11)10-21-17(22)16-7-6-15(23-16)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3,(H,21,22)
• InChIKey: RLHPRGHYUAWHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[(5-methylpyrazin-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[(5-methylpyrazin-2-yl)methyl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[(5-methyl-2-pyrazinyl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.27802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7810352
• LogD (pH = 7.4): 1.7810501
• Log P: 1.7810503
• 摩尔折射率: 86.6106 cm^3
• 极化性: 34.270676 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: 2.55
• LOG S: -3.77
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4