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

• ChemBase编号: 415079
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: n1c(onc1COc1ccccc1)CN(Cc1sccc1)C
• Canonical SMILES: CN(Cc1cccs1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C16H17N3O2S/c1-19(10-14-8-5-9-22-14)11-16-17-15(18-21-16)12-20-13-6-3-2-4-7-13/h2-9H,10-12H2,1H3
• InChIKey: PGNYYSAIRSBGBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})(thiophen-2-ylmethyl)amine
• IUPAC传统名: methyl({[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})(thiophen-2-ylmethyl)amine
• 别名: N-methyl-1-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.56186
• LogD (pH = 7.4): 3.485976
• Log P: 3.529081
• 摩尔折射率: 86.6328 cm^3
• 极化性: 32.85255 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.19
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7