N-(4-chloro-2-fluorophenyl)-2-{[(2,3-dimethylphenyl)methyl]amino}acetamide

• ChemBase编号: 709127
• 分子式: C17H18ClFN2O
• 平均质量: 320.7890232
• 单一同位素质量: 320.10916911
• SMILES: N(c1c(cc(cc1)Cl)F)C(=O)CNCc1c(c(ccc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1F)Cl)CNCc1cccc(c1C)C
• InChI: InChI=1S/C17H18ClFN2O/c1-11-4-3-5-13(12(11)2)9-20-10-17(22)21-16-7-6-14(18)8-15(16)19/h3-8,20H,9-10H2,1-2H3,(H,21,22)
• InChIKey: HPGJJWTZMFHGPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-fluorophenyl)-2-{[(2,3-dimethylphenyl)methyl]amino}acetamide
• IUPAC传统名: N-(4-chloro-2-fluorophenyl)-2-{[(2,3-dimethylphenyl)methyl]amino}acetamide
• 别名: N-(4-chloro-2-fluorophenyl)-2-[(2,3-dimethylbenzyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 11.550031
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5968833
• LogD (pH = 7.4): 3.3218281
• Log P: 4.217469
• 摩尔折射率: 88.7715 cm^3
• 极化性: 33.224865 Å^3
• 极化表面积: 41.13 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: 2
• Log P: 3.97
• LOG S: -4.93
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5