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

• ChemBase编号: 433123
• 分子式: C20H17FN2O2S
• 平均质量: 368.4245832
• 单一同位素质量: 368.09947701
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)c1c(ccs1)C)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccccn1)CNC(=O)c1sccc1C
• InChI: InChI=1S/C20H17FN2O2S/c1-12-5-7-26-19(12)20(24)23-11-15-9-13-8-14(21)10-16(18(13)25-15)17-4-2-3-6-22-17/h2-8,10,15H,9,11H2,1H3,(H,23,24)
• InChIKey: XGNYRXRUJLVDLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylthiophene-2-carboxamide
• 别名: N-{[5-fluoro-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.763566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.17125
• LogD (pH = 7.4): 4.175619
• Log P: 4.1756754
• 摩尔折射率: 98.3199 cm^3
• 极化性: 38.361507 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.83
• LOG S: -6.05
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4