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

• ChemBase编号: 553131
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c1(nc(on1)CN(CCC1OCCCC1)C)c1sccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccs1)CCC1CCCCO1
• InChI: InChI=1S/C15H21N3O2S/c1-18(8-7-12-5-2-3-9-19-12)11-14-16-15(17-20-14)13-6-4-10-21-13/h4,6,10,12H,2-3,5,7-9,11H2,1H3
• InChIKey: SITNCHRWKSZAAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(oxan-2-yl)ethyl]{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[2-(oxan-2-yl)ethyl]{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-2-(tetrahydro-2H-pyran-2-yl)-N-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6590147
• LogD (pH = 7.4): 2.3176105
• Log P: 2.6969862
• 摩尔折射率: 94.5659 cm^3
• 极化性: 32.46751 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.21
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6