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

• ChemBase编号: 364823
• 分子式: C19H15FN2O2S
• 平均质量: 354.3980032
• 单一同位素质量: 354.08382695
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)c1sccc1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccccn1)CNC(=O)c1cccs1
• InChI: InChI=1S/C19H15FN2O2S/c20-13-8-12-9-14(11-22-19(23)17-5-3-7-25-17)24-18(12)15(10-13)16-4-1-2-6-21-16/h1-8,10,14H,9,11H2,(H,22,23)
• InChIKey: VQFNBDZDMKMASF-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}thiophene-2-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide
• 别名: N-{[5-fluoro-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.123967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6578283
• LogD (pH = 7.4): 3.6621978
• Log P: 3.6622539
• 摩尔折射率: 93.2787 cm^3
• 极化性: 36.606396 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: 3.67
• LOG S: -5.66
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4