2-chloro-4-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-6-methoxyphenol

• ChemBase编号: 660778
• 分子式: C18H21ClFNO3
• 平均质量: 353.8156432
• 单一同位素质量: 353.11939944
• SMILES: c1(c(cc(cc1OC)CN(Cc1c(F)cccc1)CCOC)Cl)O
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1cc(Cl)c(c(c1)OC)O
• InChI: InChI=1S/C18H21ClFNO3/c1-23-8-7-21(12-14-5-3-4-6-16(14)20)11-13-9-15(19)18(22)17(10-13)24-2/h3-6,9-10,22H,7-8,11-12H2,1-2H3
• InChIKey: VOXHMRUSLCGNFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-6-methoxyphenol
• IUPAC传统名: 2-chloro-4-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-6-methoxyphenol
• 别名: 2-chloro-4-{[(2-fluorobenzyl)(2-methoxyethyl)amino]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.49253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4052107
• LogD (pH = 7.4): 3.7076778
• Log P: 3.7155108
• 摩尔折射率: 93.7221 cm^3
• 极化性: 36.038116 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