2-(cyclohex-1-en-1-yl)-N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 353233
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: c12c(c(ccc1c1ccncc1)F)CC(O2)CNC(=O)CC1=CCCCC1
• Canonical SMILES: O=C(CC1=CCCCC1)NCC1Cc2c(O1)c(ccc2F)c1ccncc1
• InChI: InChI=1S/C22H23FN2O2/c23-20-7-6-18(16-8-10-24-11-9-16)22-19(20)13-17(27-22)14-25-21(26)12-15-4-2-1-3-5-15/h4,6-11,17H,1-3,5,12-14H2,(H,25,26)
• InChIKey: YPWTYGBZFQBJAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-{[4-fluoro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.823579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.347802
• LogD (pH = 7.4): 3.4050777
• Log P: 3.405872
• 摩尔折射率: 102.7176 cm^3
• 极化性: 40.46435 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 4.25
• LOG S: -6.17
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5