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

• ChemBase编号: 319494
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)CC1=CCCCC1)F
• Canonical SMILES: O=C(CC1=CCCCC1)NCC1Cc2c(O1)c(cc(c2)F)c1cncnc1
• InChI: InChI=1S/C21H22FN3O2/c22-17-7-15-8-18(12-25-20(26)6-14-4-2-1-3-5-14)27-21(15)19(9-17)16-10-23-13-24-11-16/h4,7,9-11,13,18H,1-3,5-6,8,12H2,(H,25,26)
• InChIKey: UBCMXFADXLNTAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.667685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.700018
• LogD (pH = 7.4): 2.700034
• Log P: 2.7000341
• 摩尔折射率: 101.5388 cm^3
• 极化性: 39.583675 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: 3.3
• LOG S: -5.51
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5