(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 312408
• 分子式: C10H15NOS
• 平均质量: 197.2972
• 单一同位素质量: 197.08743511
• SMILES: c1(cscc1)CNCC1OCCC1
• Canonical SMILES: C1COC(C1)CNCc1cscc1
• InChI: InChI=1S/C10H15NOS/c1-2-10(12-4-1)7-11-6-9-3-5-13-8-9/h3,5,8,10-11H,1-2,4,6-7H2
• InChIKey: ZFFUGRZKROKZCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: (oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: (tetrahydro-2-furanylmethyl)(3-thienylmethyl)amine

登记号

• CAS号: 892592-66-4
• MDL号: MFCD07411597

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3212844
• LogD (pH = 7.4): 0.12783761
• Log P: 1.7306256
• 摩尔折射率: 54.6665 cm^3
• 极化性: 21.51246 Å^3
• 极化表面积: 21.26 Å^2