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

• ChemBase编号: 320740
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c12c(c(ccc1c1ccncc1)F)CC(O2)CNC(=O)C1CC=CCC1
• Canonical SMILES: O=C(C1CCC=CC1)NCC1Cc2c(O1)c(ccc2F)c1ccncc1
• InChI: InChI=1S/C21H21FN2O2/c22-19-7-6-17(14-8-10-23-11-9-14)20-18(19)12-16(26-20)13-24-21(25)15-4-2-1-3-5-15/h1-2,6-11,15-16H,3-5,12-13H2,(H,24,25)
• InChIKey: ZVSKYEZYMTWBFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.77353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2028582
• LogD (pH = 7.4): 3.260134
• Log P: 3.2609284
• 摩尔折射率: 98.4091 cm^3
• 极化性: 38.622036 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.49
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4