3,6,7-trimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 742318
• 分子式: C19H17F3N2O2
• 平均质量: 362.3456896
• 单一同位素质量: 362.12421245
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1oc2c(c1C)ccc(c2C)C)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C19H17F3N2O2/c1-10-6-7-14-12(3)16(26-15(14)11(10)2)18(25)24-17(19(20,21)22)13-5-4-8-23-9-13/h4-9,17H,1-3H3,(H,24,25)
• InChIKey: IVEUNYXHLPUMEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6,7-trimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6,7-trimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 3,6,7-trimethyl-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.166395
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.127563
• LogD (pH = 7.4): 4.187776
• Log P: 4.188615
• 摩尔折射率: 91.4513 cm^3
• 极化性: 34.401623 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: 4.07
• LOG S: -6.26
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 3