N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 680685
• 分子式: C22H17F3N2O2
• 平均质量: 398.3777896
• 单一同位素质量: 398.12421245
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H17F3N2O2/c23-22(24,25)19-9-2-1-7-17(19)18-8-3-5-14-11-16(29-20(14)18)13-27-21(28)15-6-4-10-26-12-15/h1-10,12,16H,11,13H2,(H,27,28)
• InChIKey: KLAXBJDABMKEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)pyridine-3-carboxamide
• 别名: N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.811365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.093573
• LogD (pH = 7.4): 4.098604
• Log P: 4.0986686
• 摩尔折射率: 102.5181 cm^3
• 极化性: 39.22466 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.97
• LOG S: -6.55
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4