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

• ChemBase编号: 600890
• 分子式: C21H17FN2O3S
• 平均质量: 396.4346832
• 单一同位素质量: 396.09439163
• SMILES: s1c(C(=O)NCC2Oc3c(cc(cc3F)c3ncccc3)C2)ccc1C(=O)C
• Canonical SMILES: Fc1cc(cc2c1OC(C2)CNC(=O)c1ccc(s1)C(=O)C)c1ccccn1
• InChI: InChI=1S/C21H17FN2O3S/c1-12(25)18-5-6-19(28-18)21(26)24-11-15-9-14-8-13(10-16(22)20(14)27-15)17-4-2-3-7-23-17/h2-8,10,15H,9,11H2,1H3,(H,24,26)
• InChIKey: WTJSDZZZZXVBSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.252246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3202262
• LogD (pH = 7.4): 3.3519197
• Log P: 3.352341
• 摩尔折射率: 103.4656 cm^3
• 极化性: 40.369072 Å^3
• 极化表面积: 68.29 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: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -6.42
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5