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

• ChemBase编号: 686432
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: c1(c(ccc(c1)CN(Cc1ccc(cc1)C)CCOC)OC)O
• Canonical SMILES: COCCN(Cc1ccc(cc1)C)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C19H25NO3/c1-15-4-6-16(7-5-15)13-20(10-11-22-2)14-17-8-9-19(23-3)18(21)12-17/h4-9,12,21H,10-11,13-14H2,1-3H3
• InChIKey: RBBNONXQOXFYNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.859534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2346213
• LogD (pH = 7.4): 2.9891388
• Log P: 3.5492249
• 摩尔折射率: 93.7421 cm^3
• 极化性: 36.237087 Å^3
• 极化表面积: 41.93 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: 1
• Log P: 3.48
• LOG S: -3.46
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8