7-fluoro-N-(1H-imidazol-2-ylmethyl)-N,3-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 484635
• 分子式: C15H14FN3O2
• 平均质量: 287.2889632
• 单一同位素质量: 287.10700492
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN(C(=O)c1oc2c(c1C)cccc2F)Cc1ncc[nH]1
• InChI: InChI=1S/C15H14FN3O2/c1-9-10-4-3-5-11(16)14(10)21-13(9)15(20)19(2)8-12-17-6-7-18-12/h3-7H,8H2,1-2H3,(H,17,18)
• InChIKey: KTDNDZAWXQKHCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-(1H-imidazol-2-ylmethyl)-N,3-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-N-(1H-imidazol-2-ylmethyl)-N,3-dimethyl-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-N-(1H-imidazol-2-ylmethyl)-N,3-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.607072
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0554196
• LogD (pH = 7.4): 1.6609491
• Log P: 1.6856556
• 摩尔折射率: 75.8004 cm^3
• 极化性: 29.08421 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.79
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3