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

• ChemBase编号: 343678
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)CC(C)C)F
• Canonical SMILES: COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)CC(C)C
• InChI: InChI=1S/C19H22FN3O3/c1-11(2)6-17(24)21-10-14-8-12-7-13(20)9-15(19(12)26-14)16-4-5-18(25-3)23-22-16/h4-5,7,9,11,14H,6,8,10H2,1-3H3,(H,21,24)
• InChIKey: XGCOSKVDCJHHJS-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}-3-methylbutanamide
• IUPAC传统名: N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylbutanamide
• 别名: N-{[5-fluoro-7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 14.501865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7843366
• LogD (pH = 7.4): 2.784338
• Log P: 2.784338
• 摩尔折射率: 96.1348 cm^3
• 极化性: 37.573956 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.08
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4