N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-phenylbutanamide

• ChemBase编号: 317136
• 分子式: C25H26FN3O2
• 平均质量: 419.4912432
• 单一同位素质量: 419.20090531
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)CCCc1ccccc1)c1nc(cnc1C)C
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(cc(c2)F)c1nc(C)cnc1C)CCCc1ccccc1
• InChI: InChI=1S/C25H26FN3O2/c1-16-14-27-17(2)24(29-16)22-13-20(26)11-19-12-21(31-25(19)22)15-28-23(30)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11,13-14,21H,6,9-10,12,15H2,1-2H3,(H,28,30)
• InChIKey: INCLWAMZLKOVDA-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}-4-phenylbutanamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-phenylbutanamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.914419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6637268
• LogD (pH = 7.4): 3.663743
• Log P: 3.6637433
• 摩尔折射率: 116.6683 cm^3
• 极化性: 46.30804 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.33
• LOG S: -6.79
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7