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

• ChemBase编号: 366655
• 分子式: C20H18FN5O3S
• 平均质量: 427.4520232
• 单一同位素质量: 427.11143868
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)CSc1ncccn1)F
• Canonical SMILES: COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)CSc1ncccn1
• InChI: InChI=1S/C20H18FN5O3S/c1-28-18-4-3-16(25-26-18)15-9-13(21)7-12-8-14(29-19(12)15)10-24-17(27)11-30-20-22-5-2-6-23-20/h2-7,9,14H,8,10-11H2,1H3,(H,24,27)
• InChIKey: FADCBGGTRWCOPE-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-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-{[5-fluoro-7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-pyrimidinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.869765
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0988824
• LogD (pH = 7.4): 2.0989473
• Log P: 2.0989482
• 摩尔折射率: 111.374 cm^3
• 极化性: 42.96332 Å^3
• 极化表面积: 99.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.24
• 极化表面积: 99.12 Å^2
• 可自由旋转的化学键: 6