N-(cyclopropylmethyl)-3-(2-fluorophenyl)-3-phenylpropanamide

• ChemBase编号: 329221
• 分子式: C19H20FNO
• 平均质量: 297.3666032
• 单一同位素质量: 297.15289249
• SMILES: C(c1c(F)cccc1)(CC(=O)NCC1CC1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1F)c1ccccc1)NCC1CC1
• InChI: InChI=1S/C19H20FNO/c20-18-9-5-4-8-16(18)17(15-6-2-1-3-7-15)12-19(22)21-13-14-10-11-14/h1-9,14,17H,10-13H2,(H,21,22)
• InChIKey: PCCPRNRFPQOEGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-3-(2-fluorophenyl)-3-phenylpropanamide
• IUPAC传统名: N-(cyclopropylmethyl)-3-(2-fluorophenyl)-3-phenylpropanamide
• 别名: N-(cyclopropylmethyl)-3-(2-fluorophenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.195591
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.8163984
• LogD (pH = 7.4): 3.8163984
• Log P: 3.8163984
• 摩尔折射率: 85.4875 cm^3
• 极化性: 32.937397 Å^3
• 极化表面积: 29.1 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: 1
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.17
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 6