2-(dimethylamino)-N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-(3-fluorophenyl)acetamide

• ChemBase编号: 764478
• 分子式: C15H23FN2O3
• 平均质量: 298.3531232
• 单一同位素质量: 298.16927083
• SMILES: C(=O)(NC(CO)(CO)CC)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CCC(NC(=O)C(c1cccc(c1)F)N(C)C)(CO)CO
• InChI: InChI=1S/C15H23FN2O3/c1-4-15(9-19,10-20)17-14(21)13(18(2)3)11-6-5-7-12(16)8-11/h5-8,13,19-20H,4,9-10H2,1-3H3,(H,17,21)
• InChIKey: FPTDMXIHVHDQOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-(3-fluorophenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-(3-fluorophenyl)acetamide
• 别名: N-[1,1-bis(hydroxymethyl)propyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.153842
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7711101
• LogD (pH = 7.4): 0.5262985
• Log P: 0.6466797
• 摩尔折射率: 78.7829 cm^3
• 极化性: 30.56814 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: 1.22
• LOG S: -2.42
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7