2-(dimethylamino)-N-{2-[(4-fluorophenyl)formamido]ethyl}-2-(2-methylphenyl)acetamide

• ChemBase编号: 582434
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C(C(=O)NCCNC(=O)c1ccc(cc1)F)(c1c(C)cccc1)N(C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C20H24FN3O2/c1-14-6-4-5-7-17(14)18(24(2)3)20(26)23-13-12-22-19(25)15-8-10-16(21)11-9-15/h4-11,18H,12-13H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: NGZJCELSENQOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{2-[(4-fluorophenyl)formamido]ethyl}-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{2-[(4-fluorophenyl)formamido]ethyl}-2-(2-methylphenyl)acetamide
• 别名: N-(2-{[(dimethylamino)(2-methylphenyl)acetyl]amino}ethyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.397173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6542077
• LogD (pH = 7.4): 2.2502017
• Log P: 2.553476
• 摩尔折射率: 100.4712 cm^3
• 极化性: 37.95769 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.49
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7