2-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)-6-methylphenol

• ChemBase编号: 553461
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: c1(c(c(ccc1)C)O)CN(Cc1cc(OCC)ccc1)CCO
• Canonical SMILES: OCCN(Cc1cccc(c1O)C)Cc1cccc(c1)OCC
• InChI: InChI=1S/C19H25NO3/c1-3-23-18-9-5-7-16(12-18)13-20(10-11-21)14-17-8-4-6-15(2)19(17)22/h4-9,12,21-22H,3,10-11,13-14H2,1-2H3
• InChIKey: GIQIOUHVLDOVKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)-6-methylphenol
• IUPAC传统名: 2-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)-6-methylphenol
• 别名: 2-{[(3-ethoxybenzyl)(2-hydroxyethyl)amino]methyl}-6-methylphenol

理论计算性质

JChem

• Acid pKa: 9.385146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3575105
• LogD (pH = 7.4): 2.053398
• Log P: 2.8654315
• 摩尔折射率: 93.7395 cm^3
• 极化性: 36.162483 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: 3.35
• LOG S: -2.78
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8