2-{[2-(2,5-dimethylphenyl)ethyl]amino}-N-(2-fluoro-5-methylphenyl)acetamide

• ChemBase编号: 376255
• 分子式: C19H23FN2O
• 平均质量: 314.3971232
• 单一同位素质量: 314.17944159
• SMILES: c1(NC(=O)CNCCc2c(ccc(c2)C)C)c(ccc(c1)C)F
• Canonical SMILES: Cc1ccc(c(c1)CCNCC(=O)Nc1cc(C)ccc1F)C
• InChI: InChI=1S/C19H23FN2O/c1-13-4-6-15(3)16(10-13)8-9-21-12-19(23)22-18-11-14(2)5-7-17(18)20/h4-7,10-11,21H,8-9,12H2,1-3H3,(H,22,23)
• InChIKey: MSXLCMZNYGLENW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2,5-dimethylphenyl)ethyl]amino}-N-(2-fluoro-5-methylphenyl)acetamide
• IUPAC传统名: 2-{[2-(2,5-dimethylphenyl)ethyl]amino}-N-(2-fluoro-5-methylphenyl)acetamide
• 别名: 2-{[2-(2,5-dimethylphenyl)ethyl]amino}-N-(2-fluoro-5-methylphenyl)acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.5598755
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5578649
• LogD (pH = 7.4): 3.2035809
• Log P: 4.4155073
• 摩尔折射率: 93.7629 cm^3
• 极化性: 34.875957 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.94
• LOG S: -4.85
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6