({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[2-(morpholin-4-yl)ethyl]amine

• ChemBase编号: 649406
• 分子式: C16H21FN4O2
• 平均质量: 320.3619432
• 单一同位素质量: 320.16485415
• SMILES: n1c(noc1CNCCN1CCOCC1)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)CNCCN1CCOCC1
• InChI: InChI=1S/C16H21FN4O2/c17-14-4-2-1-3-13(14)11-15-19-16(23-20-15)12-18-5-6-21-7-9-22-10-8-21/h1-4,18H,5-12H2
• InChIKey: CZNXPQQAWSDDSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[2-(morpholin-4-yl)ethyl]amine
• 别名: N-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(4-morpholinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24010652
• LogD (pH = 7.4): 1.5397178
• Log P: 1.6574113
• 摩尔折射率: 85.9054 cm^3
• 极化性: 32.400078 Å^3
• 极化表面积: 63.42 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: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.51
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 7