3-[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]propane-1,2-diol

• ChemBase编号: 655275
• 分子式: C14H23NO3
• 平均质量: 253.33732
• 单一同位素质量: 253.1677936
• SMILES: N(CC(O)CO)(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(Cc1ccc(cc1)C)CC(CO)O
• InChI: InChI=1S/C14H23NO3/c1-12-3-5-13(6-4-12)9-15(7-8-18-2)10-14(17)11-16/h3-6,14,16-17H,7-11H2,1-2H3
• InChIKey: VLKKNGJSHZWGSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]propane-1,2-diol
• IUPAC传统名: 3-[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]propane-1,2-diol
• 别名: 3-[(2-methoxyethyl)(4-methylbenzyl)amino]propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 13.996987
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6402341
• LogD (pH = 7.4): 0.13242911
• Log P: 1.0606515
• 摩尔折射率: 72.9402 cm^3
• 极化性: 28.436213 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -1.72
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8