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

• ChemBase编号: 620143
• 分子式: C19H18F3NO3
• 平均质量: 365.3463296
• 单一同位素质量: 365.1238781
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)COC
• Canonical SMILES: COCC(=O)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H18F3NO3/c1-25-11-17(24)23-10-13-9-12-5-4-7-15(18(12)26-13)14-6-2-3-8-16(14)19(20,21)22/h2-8,13H,9-11H2,1H3,(H,23,24)
• InChIKey: CPSSYDZNKROBMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.837151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2880452
• LogD (pH = 7.4): 3.2880437
• Log P: 3.2880452
• 摩尔折射率: 90.4579 cm^3
• 极化性: 35.164642 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.63
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4