2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 600128
• 分子式: C15H19FN4O2
• 平均质量: 306.3353632
• 单一同位素质量: 306.14920409
• SMILES: n1c(noc1C)CN(C(=O)C(c1cc(F)ccc1)N(C)C)C
• Canonical SMILES: CN(C(C(=O)N(Cc1noc(n1)C)C)c1cccc(c1)F)C
• InChI: InChI=1S/C15H19FN4O2/c1-10-17-13(18-22-10)9-20(4)15(21)14(19(2)3)11-6-5-7-12(16)8-11/h5-8,14H,9H2,1-4H3
• InChIKey: JBTIHNBWBMMRDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18921313
• LogD (pH = 7.4): 1.5221928
• Log P: 1.654967
• 摩尔折射率: 81.4427 cm^3
• 极化性: 30.298162 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.66
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5