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

• ChemBase编号: 766487
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: n1c(onc1CCN(C(=O)C(c1cc(F)ccc1)N(C)C)C)C(C)C
• Canonical SMILES: CN(C(C(=O)N(CCc1noc(n1)C(C)C)C)c1cccc(c1)F)C
• InChI: InChI=1S/C18H25FN4O2/c1-12(2)17-20-15(21-25-17)9-10-23(5)18(24)16(22(3)4)13-7-6-8-14(19)11-13/h6-8,11-12,16H,9-10H2,1-5H3
• InChIKey: HUFWTUGJZRVUFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5650859
• LogD (pH = 7.4): 2.8984566
• Log P: 3.0313787
• 摩尔折射率: 95.3435 cm^3
• 极化性: 35.79142 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.52
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7