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

• ChemBase编号: 483423
• 分子式: C19H27FN4O2
• 平均质量: 362.4416832
• 单一同位素质量: 362.21180434
• SMILES: n1c(onc1Cc1c(F)cccc1)CN(CCCCN1CCOCC1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1F)CCCCN1CCOCC1
• InChI: InChI=1S/C19H27FN4O2/c1-23(8-4-5-9-24-10-12-25-13-11-24)15-19-21-18(22-26-19)14-16-6-2-3-7-17(16)20/h2-3,6-7H,4-5,8-15H2,1H3
• InChIKey: ONVRNZGKYTUUHQ-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)(methyl)[4-(morpholin-4-yl)butyl]amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[4-(morpholin-4-yl)butyl]amine
• 别名: N-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-4-(4-morpholinyl)-1-butanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7775399
• LogD (pH = 7.4): 2.0611584
• Log P: 2.6139662
• 摩尔折射率: 100.7101 cm^3
• 极化性: 37.900593 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -0.88
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 9