N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide

• ChemBase编号: 523292
• 分子式: C21H22FNO4S
• 平均质量: 403.4670832
• 单一同位素质量: 403.12535741
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)C2CCOCC2)sc(cc1)C(=O)C
• Canonical SMILES: O=C(C1CCOCC1)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C21H22FNO4S/c1-12(24)18-2-3-19(28-18)17-10-15(22)8-14-9-16(27-20(14)17)11-23-21(25)13-4-6-26-7-5-13/h2-3,8,10,13,16H,4-7,9,11H2,1H3,(H,23,25)
• InChIKey: LUSPDXJBOGPOLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.354652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6152608
• LogD (pH = 7.4): 2.6152608
• Log P: 2.615261
• 摩尔折射率: 104.0747 cm^3
• 极化性: 41.073326 Å^3
• 极化表面积: 64.63 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: 2.41
• LOG S: -5.08
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5