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

• ChemBase编号: 426145
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c1(nc(on1)CN(Cc1cc(OC)ccc1)C)c1sccc1
• Canonical SMILES: COc1cccc(c1)CN(Cc1onc(n1)c1cccs1)C
• InChI: InChI=1S/C16H17N3O2S/c1-19(10-12-5-3-6-13(9-12)20-2)11-15-17-16(18-21-15)14-7-4-8-22-14/h3-9H,10-11H2,1-2H3
• InChIKey: KQOVHTDXRYCQNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methoxyphenyl)methyl](methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(3-methoxyphenyl)methyl](methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (3-methoxybenzyl)methyl{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.098028
• LogD (pH = 7.4): 3.3195515
• Log P: 3.4167304
• 摩尔折射率: 97.9206 cm^3
• 极化性: 33.552227 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: 3.01
• LOG S: -2.01
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5