2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide

• ChemBase编号: 684958
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N(CC(=O)c1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)C(c1ccccc1F)N(C)C)C
• InChI: InChI=1S/C19H21FN2O3/c1-21(2)18(15-6-4-5-7-16(15)20)19(25)22(3)12-17(24)13-8-10-14(23)11-9-13/h4-11,18,23H,12H2,1-3H3
• InChIKey: YBZAGWLHYAKZTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.732539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9542255
• LogD (pH = 7.4): 2.143961
• Log P: 2.3163507
• 摩尔折射率: 94.1452 cm^3
• 极化性: 35.86704 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.64
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6