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

• ChemBase编号: 519075
• 分子式: C19H18F3NO2
• 平均质量: 349.3469296
• 单一同位素质量: 349.12896348
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)CC
• Canonical SMILES: CCC(=O)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H18F3NO2/c1-2-17(24)23-11-13-10-12-6-5-8-15(18(12)25-13)14-7-3-4-9-16(14)19(20,21)22/h3-9,13H,2,10-11H2,1H3,(H,23,24)
• InChIKey: GVKMDXMZINVNCF-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)propanamide
• IUPAC传统名: N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
• 别名: N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.141589
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1627026
• LogD (pH = 7.4): 4.1627026
• Log P: 4.1627026
• 摩尔折射率: 88.6314 cm^3
• 极化性: 34.429474 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.49
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3