2-(dimethylamino)-2-(4-fluorophenyl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]acetamide

• ChemBase编号: 640614
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)C(c1ccc(cc1)F)N(C)C)C
• InChI: InChI=1S/C19H24FN3O2/c1-12-10-13(2)22-19(25-5)16(12)11-21-18(24)17(23(3)4)14-6-8-15(20)9-7-14/h6-10,17H,11H2,1-5H3,(H,21,24)
• InChIKey: HDEFHDLUMPOKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.36

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.521729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.20299
• LogD (pH = 7.4): 2.6024625
• Log P: 2.752396
• 摩尔折射率: 96.231 cm^3
• 极化性: 36.669483 Å^3
• 极化表面积: 54.46 Å^2