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

• ChemBase编号: 830425
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: n1c(noc1CCC)CN(C(=O)C(c1ccc(cc1)F)N(C)C)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)C(c1ccc(cc1)F)N(C)C)CC
• InChI: InChI=1S/C18H25FN4O2/c1-5-7-16-20-15(21-25-16)12-23(6-2)18(24)17(22(3)4)13-8-10-14(19)11-9-13/h8-11,17H,5-7,12H2,1-4H3
• InChIKey: XKIYAHJZUISXMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-ethyl-2-(4-fluorophenyl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-ethyl-2-(4-fluorophenyl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-N-ethyl-2-(4-fluorophenyl)-N-[(5-propyl-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): 1.5058589
• LogD (pH = 7.4): 2.9105563
• Log P: 3.07396
• 摩尔折射率: 95.4192 cm^3
• 极化性: 35.790787 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.89
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8