N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide

• ChemBase编号: 333496
• 分子式: C22H22FN3O3S
• 平均质量: 427.4917832
• 单一同位素质量: 427.1365908
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)CCCc1sccc1)F
• Canonical SMILES: COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)CCCc1cccs1
• InChI: InChI=1S/C22H22FN3O3S/c1-28-21-8-7-19(25-26-21)18-12-15(23)10-14-11-16(29-22(14)18)13-24-20(27)6-2-4-17-5-3-9-30-17/h3,5,7-10,12,16H,2,4,6,11,13H2,1H3,(H,24,27)
• InChIKey: AASDLQXMQCIOHI-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}-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• 别名: N-{[5-fluoro-7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(2-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.497011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9885714
• LogD (pH = 7.4): 3.9885728
• Log P: 3.9885728
• 摩尔折射率: 113.3261 cm^3
• 极化性: 43.987194 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -6.32
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 7