5-(2-chlorophenyl)-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]furan-3-carboxamide

• ChemBase编号: 679631
• 分子式: C18H16ClN3O2
• 平均质量: 341.79154
• 单一同位素质量: 341.09310445
• SMILES: c1(cc(oc1C)c1c(Cl)cccc1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C18H16ClN3O2/c1-11-8-21-13(9-20-11)10-22-18(23)15-7-17(24-12(15)2)14-5-3-4-6-16(14)19/h3-9H,10H2,1-2H3,(H,22,23)
• InChIKey: ZDBMPXCHUMEQME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]furan-3-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]furan-3-carboxamide
• 别名: 5-(2-chlorophenyl)-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 14.5374775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0605953
• LogD (pH = 7.4): 2.0606103
• Log P: 2.0606105
• 摩尔折射率: 91.8828 cm^3
• 极化性: 36.029587 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: 2.81
• LOG S: -4.09
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4