2-(dimethylamino)-N-[3-({[(4-fluoro-3-methylphenyl)methyl]carbamoyl}amino)-2-methylphenyl]acetamide

• ChemBase编号: 759820
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: C(=O)(Nc1c(c(NC(=O)CN(C)C)ccc1)C)NCc1cc(c(cc1)F)C
• Canonical SMILES: CN(CC(=O)Nc1cccc(c1C)NC(=O)NCc1ccc(c(c1)C)F)C
• InChI: InChI=1S/C20H25FN4O2/c1-13-10-15(8-9-16(13)21)11-22-20(27)24-18-7-5-6-17(14(18)2)23-19(26)12-25(3)4/h5-10H,11-12H2,1-4H3,(H,23,26)(H2,22,24,27)
• InChIKey: CGAHKZBAQRSVKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[3-({[(4-fluoro-3-methylphenyl)methyl]carbamoyl}amino)-2-methylphenyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[3-({[(4-fluoro-3-methylphenyl)methyl]carbamoyl}amino)-2-methylphenyl]acetamide
• 别名: N~1~-[3-({[(4-fluoro-3-methylbenzyl)amino]carbonyl}amino)-2-methylphenyl]-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 13.137664
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4527622
• LogD (pH = 7.4): 2.9237976
• Log P: 3.1243134
• 摩尔折射率: 107.6978 cm^3
• 极化性: 39.220608 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.56
• LOG S: -4.1
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6