(2-methoxyethyl)[(5-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 312649
• 分子式: C9H15NOS
• 平均质量: 185.2865
• 单一同位素质量: 185.08743511
• SMILES: s1c(ccc1C)CNCCOC
• Canonical SMILES: COCCNCc1ccc(s1)C
• InChI: InChI=1S/C9H15NOS/c1-8-3-4-9(12-8)7-10-5-6-11-2/h3-4,10H,5-7H2,1-2H3
• InChIKey: XIZOKDRATVFZLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(5-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)[(5-methylthiophen-2-yl)methyl]amine
• 别名: (2-methoxyethyl)[(5-methyl-2-thienyl)methyl]amine

登记号

• CAS号: 892570-84-2
• MDL号: MFCD07408571

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.92142946
• LogD (pH = 7.4): 0.6415825
• Log P: 2.0433614
• 摩尔折射率: 52.2957 cm^3
• 极化性: 20.32126 Å^3
• 极化表面积: 21.26 Å^2