N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide

• ChemBase编号: 314281
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)C1CC=CCC1)F
• Canonical SMILES: COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)C1CCC=CC1
• InChI: InChI=1S/C21H22FN3O3/c1-27-19-8-7-18(24-25-19)17-11-15(22)9-14-10-16(28-20(14)17)12-23-21(26)13-5-3-2-4-6-13/h2-3,7-9,11,13,16H,4-6,10,12H2,1H3,(H,23,26)
• InChIKey: QZHLLBJEDDDQJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide
• 别名: N-{[5-fluoro-7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.475734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1037934
• LogD (pH = 7.4): 3.103795
• Log P: 3.103795
• 摩尔折射率: 104.6771 cm^3
• 极化性: 40.28181 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4