7-fluoro-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 512923
• 分子式: C16H14FNO2S
• 平均质量: 303.3512632
• 单一同位素质量: 303.07292791
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CNC(=O)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C16H14FNO2S/c1-9-6-7-11(21-9)8-18-16(19)14-10(2)12-4-3-5-13(17)15(12)20-14/h3-7H,8H2,1-2H3,(H,18,19)
• InChIKey: KYVPYZBYYHPDKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-3-methyl-N-[(5-methyl-2-thienyl)methyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.020862
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.0660253
• LogD (pH = 7.4): 4.0660253
• Log P: 4.0660253
• 摩尔折射率: 80.5681 cm^3
• 极化性: 30.835123 Å^3
• 极化表面积: 42.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.74
• 极化表面积: 42.24 Å^2
• 可自由旋转的化学键: 3