7-fluoro-3-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 319604
• 分子式: C17H12F4N2O2
• 平均质量: 352.2829928
• 单一同位素质量: 352.08349051
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1oc2c(c1C)cccc2F)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C17H12F4N2O2/c1-9-10-5-4-6-11(18)14(10)25-13(9)16(24)23-15(17(19,20)21)12-7-2-3-8-22-12/h2-8,15H,1H3,(H,23,24)
• InChIKey: FVKORKLOGDBLPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-3-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-3-methyl-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.18746
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5291588
• LogD (pH = 7.4): 3.4803755
• Log P: 3.538135
• 摩尔折射率: 81.1382 cm^3
• 极化性: 30.707218 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -5.83
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 3