N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-1-ene-1-carboxamide

• ChemBase编号: 748937
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)C1=CCCCC1)c1nc(cnc1C)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1nc(C)cnc1C)CNC(=O)C1=CCCCC1
• InChI: InChI=1S/C22H24FN3O2/c1-13-11-24-14(2)20(26-13)19-10-17(23)8-16-9-18(28-21(16)19)12-25-22(27)15-6-4-3-5-7-15/h6,8,10-11,18H,3-5,7,9,12H2,1-2H3,(H,25,27)
• InChIKey: NUNSPNREJOGAIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-1-ene-1-carboxamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-1-ene-1-carboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.766548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9041386
• LogD (pH = 7.4): 2.9041557
• Log P: 2.904156
• 摩尔折射率: 104.8225 cm^3
• 极化性: 41.26874 Å^3
• 极化表面积: 64.11 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: 3.74
• LOG S: -6.68
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4