N-{[2-(3-acetyl-2-fluorophenyl)phenyl]methyl}propanamide

• ChemBase编号: 391353
• 分子式: C18H18FNO2
• 平均质量: 299.3394232
• 单一同位素质量: 299.13215704
• SMILES: c1(c(c2c(CNC(=O)CC)cccc2)cccc1C(=O)C)F
• Canonical SMILES: CCC(=O)NCc1ccccc1c1cccc(c1F)C(=O)C
• InChI: InChI=1S/C18H18FNO2/c1-3-17(22)20-11-13-7-4-5-8-15(13)16-10-6-9-14(12(2)21)18(16)19/h4-10H,3,11H2,1-2H3,(H,20,22)
• InChIKey: JXXCTIJHOKCPEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-acetyl-2-fluorophenyl)phenyl]methyl}propanamide
• IUPAC传统名: N-{[2-(3-acetyl-2-fluorophenyl)phenyl]methyl}propanamide
• 别名: N-[(3'-acetyl-2'-fluorobiphenyl-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.766673
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9659715
• LogD (pH = 7.4): 2.9659715
• Log P: 2.9659715
• 摩尔折射率: 84.3575 cm^3
• 极化性: 33.233097 Å^3
• 极化表面积: 46.17 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: 2.56
• LOG S: -3.57
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 5