2-(dimethylamino)-N-[(5-ethylpyridin-2-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide

• ChemBase编号: 441591
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: C(=O)(N(Cc1ncc(cc1)CC)C)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)C(c1ccc(cc1)F)N(C)C)C
• InChI: InChI=1S/C19H24FN3O/c1-5-14-6-11-17(21-12-14)13-23(4)19(24)18(22(2)3)15-7-9-16(20)10-8-15/h6-12,18H,5,13H2,1-4H3
• InChIKey: LNMKPPXKYSIDCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(5-ethylpyridin-2-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(5-ethylpyridin-2-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
• 别名: 2-(dimethylamino)-N-[(5-ethyl-2-pyridinyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3179082
• LogD (pH = 7.4): 2.769769
• Log P: 2.9339564
• 摩尔折射率: 93.8383 cm^3
• 极化性: 36.055046 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.74
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6