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

• ChemBase编号: 369017
• 分子式: C20H22FN3O4
• 平均质量: 387.4047832
• 单一同位素质量: 387.15943442
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)C1CCOCC1)F
• Canonical SMILES: COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)C1CCOCC1
• InChI: InChI=1S/C20H22FN3O4/c1-26-18-3-2-17(23-24-18)16-10-14(21)8-13-9-15(28-19(13)16)11-22-20(25)12-4-6-27-7-5-12/h2-3,8,10,12,15H,4-7,9,11H2,1H3,(H,22,25)
• InChIKey: WGEWTESUTFHPAM-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}oxane-4-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide
• 别名: N-{[5-fluoro-7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.386636
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7732188
• LogD (pH = 7.4): 1.7732202
• Log P: 1.7732202
• 摩尔折射率: 101.109 cm^3
• 极化性: 39.40725 Å^3
• 极化表面积: 82.57 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: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -3.65
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 4