2-chloro-3-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-6-methoxyphenol

• ChemBase编号: 653845
• 分子式: C18H21ClFNO3
• 平均质量: 353.8156432
• 单一同位素质量: 353.11939944
• SMILES: c1(c(c(CN(Cc2c(F)cccc2)CCOC)ccc1OC)Cl)O
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1ccc(c(c1Cl)O)OC
• InChI: InChI=1S/C18H21ClFNO3/c1-23-10-9-21(11-13-5-3-4-6-15(13)20)12-14-7-8-16(24-2)18(22)17(14)19/h3-8,22H,9-12H2,1-2H3
• InChIKey: JTSYKDUSWBFGJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-6-methoxyphenol
• IUPAC传统名: 2-chloro-3-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-6-methoxyphenol
• 别名: 2-chloro-3-{[(2-fluorobenzyl)(2-methoxyethyl)amino]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.423915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2966156
• LogD (pH = 7.4): 3.8230784
• Log P: 3.8776503
• 摩尔折射率: 93.7221 cm^3
• 极化性: 36.041603 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: 3.73
• LOG S: -3.96
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8