(3-cyclopentylpropyl)({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine

• ChemBase编号: 341572
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: n1c(onc1Cc1c(F)cccc1)CN(CCCC1CCCC1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1F)CCCC1CCCC1
• InChI: InChI=1S/C19H26FN3O/c1-23(12-6-9-15-7-2-3-8-15)14-19-21-18(22-24-19)13-16-10-4-5-11-17(16)20/h4-5,10-11,15H,2-3,6-9,12-14H2,1H3
• InChIKey: DEVYKRRMUBRQQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0117545
• LogD (pH = 7.4): 4.5049
• Log P: 4.7185373
• 摩尔折射率: 94.5295 cm^3
• 极化性: 35.659016 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -3.89
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8