2-(dimethylamino)-2-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 547458
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(c(c(cnc1CNC(=O)C(c1cc(F)ccc1)N(C)C)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CNC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C19H24FN3O2/c1-12-10-21-16(13(2)18(12)25-5)11-22-19(24)17(23(3)4)14-7-6-8-15(20)9-14/h6-10,17H,11H2,1-5H3,(H,22,24)
• InChIKey: NVQNBHRUEFMHAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.779389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24836127
• LogD (pH = 7.4): 2.443243
• Log P: 2.6214616
• 摩尔折射率: 95.845 cm^3
• 极化性: 36.667156 Å^3
• 极化表面积: 54.46 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: 2.77
• LOG S: -4.08
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6