3,5-dimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 841952
• 分子式: C18H15F3N2O2
• 平均质量: 348.3191096
• 单一同位素质量: 348.10856239
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C18H15F3N2O2/c1-10-5-6-14-13(8-10)11(2)15(25-14)17(24)23-16(18(19,20)21)12-4-3-7-22-9-12/h3-9,16H,1-2H3,(H,23,24)
• InChIKey: QDFMKJIJAILRCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 3,5-dimethyl-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.970973
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6141417
• LogD (pH = 7.4): 3.6743546
• Log P: 3.6751935
• 摩尔折射率: 86.4101 cm^3
• 极化性: 32.650425 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: 3.62
• LOG S: -5.84
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 3