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

• ChemBase编号: 324929
• 分子式: C22H23FN4O4
• 平均质量: 426.4408232
• 单一同位素质量: 426.17033346
• SMILES: c1(noc(c1)CC(C)C)C(=O)NCC1Oc2c(c3nnc(cc3)OC)cc(cc2C1)F
• Canonical SMILES: COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)c1noc(c1)CC(C)C
• InChI: InChI=1S/C22H23FN4O4/c1-12(2)6-15-10-19(27-31-15)22(28)24-11-16-8-13-7-14(23)9-17(21(13)30-16)18-4-5-20(29-3)26-25-18/h4-5,7,9-10,12,16H,6,8,11H2,1-3H3,(H,24,28)
• InChIKey: OHPFNMRTFPQGGU-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}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: N-{[5-fluoro-7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-isobutyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.3790245
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4104545
• LogD (pH = 7.4): 3.4104521
• Log P: 3.4104562
• 摩尔折射率: 112.9221 cm^3
• 极化性: 42.911034 Å^3
• 极化表面积: 99.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 3.66
• LOG S: -6.26
• 极化表面积: 99.37 Å^2