2-chloro-N-[(4-ethylphenyl)(3-fluorophenyl)methyl]acetamide

• ChemBase编号: 249531
• 分子式: C17H17ClFNO
• 平均质量: 305.7743832
• 单一同位素质量: 305.09827007
• SMILES: C(NC(=O)CCl)(c1cc(F)ccc1)c1ccc(cc1)CC
• Canonical SMILES: ClCC(=O)NC(c1cccc(c1)F)c1ccc(cc1)CC
• InChI: InChI=1S/C17H17ClFNO/c1-2-12-6-8-13(9-7-12)17(20-16(21)11-18)14-4-3-5-15(19)10-14/h3-10,17H,2,11H2,1H3,(H,20,21)
• InChIKey: FPWPSXLKJAAIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(4-ethylphenyl)(3-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-chloro-N-[(4-ethylphenyl)(3-fluorophenyl)methyl]acetamide
• 别名: 2-chloro-N-[(4-ethylphenyl)(3-fluorophenyl)methyl]acetamide

登记号

• MDL号: MFCD06655882
• PubChem SID: 164305441
• PubChem CID: 4962459

理论计算性质

• Acid pKa: 10.288414
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.340131
• LogD (pH = 7.4): 4.3396397
• Log P: 4.340137
• 摩尔折射率: 82.8698 cm^3
• 极化性: 31.731272 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 16 - 18°C
• 疏水性(logP): 4.082

产品相关信息

• 纯度: 95%