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

• ChemBase编号: 346335
• 分子式: C19H16FN3O3S
• 平均质量: 385.4120432
• 单一同位素质量: 385.08964061
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)c1cscc1)F
• Canonical SMILES: COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)c1cscc1
• InChI: InChI=1S/C19H16FN3O3S/c1-25-17-3-2-16(22-23-17)15-8-13(20)6-12-7-14(26-18(12)15)9-21-19(24)11-4-5-27-10-11/h2-6,8,10,14H,7,9H2,1H3,(H,21,24)
• InChIKey: OICMMFMVWMFVJJ-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}thiophene-3-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-3-carboxamide
• 别名: N-{[5-fluoro-7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.925695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9868293
• LogD (pH = 7.4): 2.9868307
• Log P: 2.9868307
• 摩尔折射率: 100.1346 cm^3
• 极化性: 38.285576 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.6
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4