2-(cyclohex-1-en-1-yl)-N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 612626
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)CC1=CCCCC1)F
• Canonical SMILES: O=C(CC1=CCCCC1)NCC1Cc2c(O1)c(cc(c2)F)c1cnccn1
• InChI: InChI=1S/C21H22FN3O2/c22-16-9-15-10-17(12-25-20(26)8-14-4-2-1-3-5-14)27-21(15)18(11-16)19-13-23-6-7-24-19/h4,6-7,9,11,13,17H,1-3,5,8,10,12H2,(H,25,26)
• InChIKey: WEARPBCLPQMFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-{[5-fluoro-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.65548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.574047
• LogD (pH = 7.4): 2.57405
• Log P: 2.57405
• 摩尔折射率: 100.1887 cm^3
• 极化性: 39.581806 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.33
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5