N-[(2-chlorophenyl)methyl]-N-ethyl-3-[(2-fluorophenyl)formamido]propanamide

• ChemBase编号: 641730
• 分子式: C19H20ClFN2O2
• 平均质量: 362.8257032
• 单一同位素质量: 362.11973379
• SMILES: c1(C(=O)NCCC(=O)N(Cc2c(Cl)cccc2)CC)c(F)cccc1
• Canonical SMILES: CCN(C(=O)CCNC(=O)c1ccccc1F)Cc1ccccc1Cl
• InChI: InChI=1S/C19H20ClFN2O2/c1-2-23(13-14-7-3-5-9-16(14)20)18(24)11-12-22-19(25)15-8-4-6-10-17(15)21/h3-10H,2,11-13H2,1H3,(H,22,25)
• InChIKey: JGSJFHZJAMDEBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-ethyl-3-[(2-fluorophenyl)formamido]propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-ethyl-3-[(2-fluorophenyl)formamido]propanamide
• 别名: N-{3-[(2-chlorobenzyl)(ethyl)amino]-3-oxopropyl}-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2309954
• LogD (pH = 7.4): 3.230995
• Log P: 3.2309954
• 摩尔折射率: 96.8151 cm^3
• 极化性: 36.571835 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.88
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7