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

• ChemBase编号: 719537
• 分子式: C18H22FNO2
• 平均质量: 303.3711832
• 单一同位素质量: 303.16345717
• SMILES: c1(c(c(F)ccc1)O)CN(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(Cc1cccc(c1O)F)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H22FNO2/c1-14-6-8-15(9-7-14)12-20(10-11-22-2)13-16-4-3-5-17(19)18(16)21/h3-9,21H,10-13H2,1-2H3
• InChIKey: ZDPXYXIMYQDIPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.2647934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2505311
• LogD (pH = 7.4): 2.7063365
• Log P: 2.8395877
• 摩尔折射率: 87.4953 cm^3
• 极化性: 33.359398 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -3.09
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7