2-{[(2-methoxyethyl)(thiophen-2-ylmethyl)amino]methyl}-6-methylphenol

• ChemBase编号: 342581
• 分子式: C16H21NO2S
• 平均质量: 291.40844
• 单一同位素质量: 291.12929992
• SMILES: c1(c(c(ccc1)C)O)CN(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(Cc1cccc(c1O)C)Cc1cccs1
• InChI: InChI=1S/C16H21NO2S/c1-13-5-3-6-14(16(13)18)11-17(8-9-19-2)12-15-7-4-10-20-15/h3-7,10,18H,8-9,11-12H2,1-2H3
• InChIKey: GEEYYVFMYRMVHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methoxyethyl)(thiophen-2-ylmethyl)amino]methyl}-6-methylphenol
• IUPAC传统名: 2-{[(2-methoxyethyl)(thiophen-2-ylmethyl)amino]methyl}-6-methylphenol
• 别名: 2-{[(2-methoxyethyl)(2-thienylmethyl)amino]methyl}-6-methylphenol

理论计算性质

JChem

• Acid pKa: 8.43416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6553378
• LogD (pH = 7.4): 2.3256578
• Log P: 3.1823165
• 摩尔折射率: 84.1688 cm^3
• 极化性: 32.362064 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -2.45
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7