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

• ChemBase编号: 749302
• 分子式: C21H20F3NO3
• 平均质量: 391.3836096
• 单一同位素质量: 391.13952817
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H20F3NO3/c22-21(23,24)17-8-2-1-6-15(17)16-7-3-5-13-11-14(28-19(13)16)12-25-20(26)18-9-4-10-27-18/h1-3,5-8,14,18H,4,9-12H2,(H,25,26)
• InChIKey: RDFQBMHQPBJVTG-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)oxolane-2-carboxamide
• IUPAC传统名: N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)oxolane-2-carboxamide
• 别名: N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.72703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.905799
• LogD (pH = 7.4): 3.9057972
• Log P: 3.905799
• 摩尔折射率: 97.7442 cm^3
• 极化性: 38.10855 Å^3
• 极化表面积: 47.56 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: 4.62
• LOG S: -4.95
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4