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

• ChemBase编号: 754567
• 分子式: C15H16FN3O2
• 平均质量: 289.3048432
• 单一同位素质量: 289.12265499
• SMILES: n1c(onc1CN(C(=O)c1c(F)cccc1)CC)C1CC1
• Canonical SMILES: CCN(C(=O)c1ccccc1F)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C15H16FN3O2/c1-2-19(15(20)11-5-3-4-6-12(11)16)9-13-17-14(21-18-13)10-7-8-10/h3-6,10H,2,7-9H2,1H3
• InChIKey: YTTQMCHIJAUAED-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-fluorobenzamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-fluorobenzamide
• 别名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-fluorobenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6586616
• LogD (pH = 7.4): 2.6586616
• Log P: 2.6586616
• 摩尔折射率: 76.4741 cm^3
• 极化性: 27.856926 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: 1.61
• LOG S: -3.1
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4