2-(dimethylamino)-2-(4-fluorophenyl)-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]acetamide

• ChemBase编号: 724623
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: n1(c(ncc1)C)CCCNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCCn1ccnc1C)C
• InChI: InChI=1S/C17H23FN4O/c1-13-19-10-12-22(13)11-4-9-20-17(23)16(21(2)3)14-5-7-15(18)8-6-14/h5-8,10,12,16H,4,9,11H2,1-3H3,(H,20,23)
• InChIKey: GMQNKKMSYJOLLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[3-(2-methylimidazol-1-yl)propyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.722367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2822548
• LogD (pH = 7.4): 0.8592674
• Log P: 1.253969
• 摩尔折射率: 88.6125 cm^3
• 极化性: 33.78283 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.23
• LOG S: -2.57
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7