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

• ChemBase编号: 345204
• 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)C(CC)C)F
• Canonical SMILES: CCC(C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(nn1)OC)C
• InChI: InChI=1S/C19H22FN3O3/c1-4-11(2)19(24)21-10-14-8-12-7-13(20)9-15(18(12)26-14)16-5-6-17(25-3)23-22-16/h5-7,9,11,14H,4,8,10H2,1-3H3,(H,21,24)
• InChIKey: IJLGHXQSHGHOMJ-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}-2-methylbutanamide
• IUPAC传统名: N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylbutanamide
• 别名: N-{[5-fluoro-7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylbutanamide

理论计算性质

JChem

• Acid pKa: 14.455171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0403037
• LogD (pH = 7.4): 3.0403051
• Log P: 3.0403051
• 摩尔折射率: 96.1607 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: 2.78
• LOG S: -4.28
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4