3-methoxy-2-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}phenol

• ChemBase编号: 632141
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: c1(CN(Cc2ccc(cc2)C)CCOC)c(O)cccc1OC
• Canonical SMILES: COCCN(Cc1c(O)cccc1OC)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H25NO3/c1-15-7-9-16(10-8-15)13-20(11-12-22-2)14-17-18(21)5-4-6-19(17)23-3/h4-10,21H,11-14H2,1-3H3
• InChIKey: PDQCCEUGEWUYTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-2-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}phenol
• IUPAC传统名: 3-methoxy-2-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}phenol
• 别名: 3-methoxy-2-{[(2-methoxyethyl)(4-methylbenzyl)amino]methyl}phenol

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 8.943638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0238075
• LogD (pH = 7.4): 2.7536511
• Log P: 3.1102588
• 摩尔折射率: 93.7421 cm^3
• 极化性: 36.23604 Å^3
• 极化表面积: 41.93 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -3.05
• 极化表面积: 41.93 Å^2