N-[(2-fluorophenyl)methyl]-2-{[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]amino}acetamide

• ChemBase编号: 617707
• 分子式: C15H19FN4O2
• 平均质量: 306.3353632
• 单一同位素质量: 306.14920409
• SMILES: n1c(onc1C)C(NCC(=O)NCc1c(F)cccc1)CC
• Canonical SMILES: CCC(c1onc(n1)C)NCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C15H19FN4O2/c1-3-13(15-19-10(2)20-22-15)17-9-14(21)18-8-11-6-4-5-7-12(11)16/h4-7,13,17H,3,8-9H2,1-2H3,(H,18,21)
• InChIKey: HIWQXHHQFKTAEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.05212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2415642
• LogD (pH = 7.4): 1.837765
• Log P: 1.8544174
• 摩尔折射率: 80.5239 cm^3
• 极化性: 30.299145 Å^3
• 极化表面积: 80.05 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: 2
• Log P: 1.1
• LOG S: -2.37
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7