7-fluoro-3-methyl-N-[1-(thiophen-3-yl)propan-2-yl]-1-benzofuran-2-carboxamide

• ChemBase编号: 449623
• 分子式: C17H16FNO2S
• 平均质量: 317.3778432
• 单一同位素质量: 317.08857798
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1oc2c(c1C)cccc2F)Cc1cscc1
• InChI: InChI=1S/C17H16FNO2S/c1-10(8-12-6-7-22-9-12)19-17(20)15-11(2)13-4-3-5-14(18)16(13)21-15/h3-7,9-10H,8H2,1-2H3,(H,19,20)
• InChIKey: GJDVNIXSZVRPNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-N-[1-(thiophen-3-yl)propan-2-yl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-3-methyl-N-[1-(thiophen-3-yl)propan-2-yl]-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-3-methyl-N-[1-methyl-2-(3-thienyl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.269026
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.9929614
• LogD (pH = 7.4): 3.9929614
• Log P: 3.9929614
• 摩尔折射率: 84.9015 cm^3
• 极化性: 32.748173 Å^3
• 极化表面积: 42.24 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: 2
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.36
• 极化表面积: 42.24 Å^2
• 可自由旋转的化学键: 4