2-chloro-6-methoxy-4-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}phenol

• ChemBase编号: 544663
• 分子式: C19H24ClNO3
• 平均质量: 349.85176
• 单一同位素质量: 349.14447131
• SMILES: c1(c(cc(cc1OC)CN(Cc1ccc(cc1)C)CCOC)Cl)O
• Canonical SMILES: COCCN(Cc1cc(Cl)c(c(c1)OC)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H24ClNO3/c1-14-4-6-15(7-5-14)12-21(8-9-23-2)13-16-10-17(20)19(22)18(11-16)24-3/h4-7,10-11,22H,8-9,12-13H2,1-3H3
• InChIKey: YCEYDOGATILMAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-4-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}phenol
• IUPAC传统名: 2-chloro-6-methoxy-4-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}phenol
• 别名: 2-chloro-6-methoxy-4-{[(2-methoxyethyl)(4-methylbenzyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.622694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7741483
• LogD (pH = 7.4): 3.5030904
• Log P: 3.813182
• 摩尔折射率: 98.5469 cm^3
• 极化性: 38.115467 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: 4.08
• LOG S: -4.23
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8