(2-methoxy-5-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}phenyl)methanol

• ChemBase编号: 603802
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: c1(c(ccc(c1)CN(Cc1ccc(cc1)C)CCOC)OC)CO
• Canonical SMILES: COCCN(Cc1ccc(cc1)C)Cc1ccc(c(c1)CO)OC
• InChI: InChI=1S/C20H27NO3/c1-16-4-6-17(7-5-16)13-21(10-11-23-2)14-18-8-9-20(24-3)19(12-18)15-22/h4-9,12,22H,10-11,13-15H2,1-3H3
• InChIKey: SAIAJWBLRVJNGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxy-5-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}phenyl)methanol
• IUPAC传统名: (2-methoxy-5-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}phenyl)methanol
• 别名: (2-methoxy-5-{[(2-methoxyethyl)(4-methylbenzyl)amino]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.675482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41343188
• LogD (pH = 7.4): 2.1812007
• Log P: 3.1805406
• 摩尔折射率: 98.5771 cm^3
• 极化性: 38.089436 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.31
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 9