(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 312560
• 分子式: C9H15NOS
• 平均质量: 185.2865
• 单一同位素质量: 185.08743511
• SMILES: c1(c(ccs1)C)CNCCOC
• Canonical SMILES: COCCNCc1sccc1C
• InChI: InChI=1S/C9H15NOS/c1-8-3-6-12-9(8)7-10-4-5-11-2/h3,6,10H,4-5,7H2,1-2H3
• InChIKey: WSQARWVUINZESJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: (2-methoxyethyl)[(3-methyl-2-thienyl)methyl]amine

登记号

• CAS号: 892571-49-2
• MDL号: MFCD07408595

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0803283
• LogD (pH = 7.4): 0.45398584
• Log P: 1.9109219
• 摩尔折射率: 52.2806 cm^3
• 极化性: 20.317755 Å^3
• 极化表面积: 21.26 Å^2