N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-fluoro-4-methylbenzamide

• ChemBase编号: 400086
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: n1c(onc1CN(C(=O)c1c(cc(cc1)C)F)CC)C1CC1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1F)C)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C16H18FN3O2/c1-3-20(9-14-18-15(22-19-14)11-5-6-11)16(21)12-7-4-10(2)8-13(12)17/h4,7-8,11H,3,5-6,9H2,1-2H3
• InChIKey: UDRFSPZVAJOANT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-fluoro-4-methylbenzamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-fluoro-4-methylbenzamide
• 别名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-fluoro-4-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1584685
• LogD (pH = 7.4): 3.1584685
• Log P: 3.1584685
• 摩尔折射率: 81.5153 cm^3
• 极化性: 29.610134 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.7
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4