N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 596322
• 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)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H17F3N2O2/c23-22(24,25)19-7-2-1-5-17(19)18-6-3-4-15-12-16(29-20(15)18)13-27-21(28)14-8-10-26-11-9-14/h1-11,16H,12-13H2,(H,27,28)
• InChIKey: YMEKWKHDKMLMJB-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-4-carboxamide
• IUPAC传统名: N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)pyridine-4-carboxamide
• 别名: N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.138411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0955353
• LogD (pH = 7.4): 4.098629
• Log P: 4.0986686
• 摩尔折射率: 102.5181 cm^3
• 极化性: 39.22402 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: -6.54
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4