N-(3-fluoro-2-methylphenyl)-2-{[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino}acetamide

• ChemBase编号: 768842
• 分子式: C19H22F2N2O
• 平均质量: 332.3875864
• 单一同位素质量: 332.17001977
• SMILES: c1(c(NC(=O)CNC(Cc2ccc(F)cc2)(C)C)cccc1F)C
• Canonical SMILES: O=C(Nc1cccc(c1C)F)CNC(Cc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C19H22F2N2O/c1-13-16(21)5-4-6-17(13)23-18(24)12-22-19(2,3)11-14-7-9-15(20)10-8-14/h4-10,22H,11-12H2,1-3H3,(H,23,24)
• InChIKey: IIYLWLAFMRRKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-2-methylphenyl)-2-{[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino}acetamide
• IUPAC传统名: N-(3-fluoro-2-methylphenyl)-2-{[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino}acetamide
• 别名: N-(3-fluoro-2-methylphenyl)-2-{[2-(4-fluorophenyl)-1,1-dimethylethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.186513
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2833238
• LogD (pH = 7.4): 2.865077
• Log P: 4.228518
• 摩尔折射率: 92.9539 cm^3
• 极化性: 34.700935 Å^3
• 极化表面积: 41.13 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: 2
• 质子供体: 2
• Log P: 3.79
• LOG S: -4.86
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6