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

• ChemBase编号: 832347
• 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)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H20F3NO3/c22-21(23,24)18-7-2-1-5-16(18)17-6-3-4-13-10-15(28-19(13)17)11-25-20(26)14-8-9-27-12-14/h1-7,14-15H,8-12H2,(H,25,26)
• InChIKey: SASCNYZBLFROSP-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-3-carboxamide
• IUPAC传统名: N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)oxolane-3-carboxamide
• 别名: N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.037912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5945113
• LogD (pH = 7.4): 3.5945113
• Log P: 3.5945113
• 摩尔折射率: 98.0002 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: 4.22
• LOG S: -5.24
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4