2-methyl-2-{[(5-methylthiophen-2-yl)methyl]amino}propan-1-ol

• ChemBase编号: 312285
• 分子式: C10H17NOS
• 平均质量: 199.31308
• 单一同位素质量: 199.10308517
• SMILES: s1c(ccc1C)CNC(CO)(C)C
• Canonical SMILES: OCC(NCc1ccc(s1)C)(C)C
• InChI: InChI=1S/C10H17NOS/c1-8-4-5-9(13-8)6-11-10(2,3)7-12/h4-5,11-12H,6-7H2,1-3H3
• InChIKey: OFSXVWYVDKFVSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-{[(5-methylthiophen-2-yl)methyl]amino}propan-1-ol
• IUPAC传统名: 2-methyl-2-{[(5-methylthiophen-2-yl)methyl]amino}propan-1-ol
• 别名: 2-methyl-2-{[(5-methyl-2-thienyl)methyl]amino}-1-propanol

登记号

• CAS号: 893615-89-9
• MDL号: MFCD04583908

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.96408373
• LogD (pH = 7.4): 0.4683502
• Log P: 2.0973866
• 摩尔折射率: 56.6015 cm^3
• 极化性: 22.089344 Å^3
• 极化表面积: 32.26 Å^2