2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide

• ChemBase编号: 469390
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: C(=O)(N(CC(=O)c1ccc(cc1)O)C)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)C(c1cccc(c1)F)N(C)C)C
• InChI: InChI=1S/C19H21FN2O3/c1-21(2)18(14-5-4-6-15(20)11-14)19(25)22(3)12-17(24)13-7-9-16(23)10-8-13/h4-11,18,23H,12H2,1-3H3
• InChIKey: SEANQTYVLRYRLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.7435327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4911083
• LogD (pH = 7.4): 2.1214945
• Log P: 2.171626
• 摩尔折射率: 94.1452 cm^3
• 极化性: 35.867214 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