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

• ChemBase编号: 676382
• 分子式: C20H19F3N2O3
• 平均质量: 392.3716696
• 单一同位素质量: 392.13477714
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)CCC(=O)N
• Canonical SMILES: O=C(CCC(=O)N)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-2-1-5-14(16)15-6-3-4-12-10-13(28-19(12)15)11-25-18(27)9-8-17(24)26/h1-7,13H,8-11H2,(H2,24,26)(H,25,27)
• InChIKey: JYSFMLRFAXMQHS-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)butanediamide
• IUPAC传统名: N'-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)succinamide
• 别名: N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.096346
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4800868
• LogD (pH = 7.4): 2.4800868
• Log P: 2.4800868
• 摩尔折射率: 96.72 cm^3
• 极化性: 37.5436 Å^3
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -3.79
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 6