4-fluoro-2-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}phenol

• ChemBase编号: 734208
• 分子式: C16H20FNO2S
• 平均质量: 309.3989032
• 单一同位素质量: 309.11987811
• SMILES: c1(c(ccs1)C)CN(Cc1c(ccc(c1)F)O)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1cc(F)ccc1O
• InChI: InChI=1S/C16H20FNO2S/c1-12-5-8-21-16(12)11-18(6-7-20-2)10-13-9-14(17)3-4-15(13)19/h3-5,8-9,19H,6-7,10-11H2,1-2H3
• InChIKey: OHIRVZQFKQJTIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-2-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}phenol
• IUPAC传统名: 4-fluoro-2-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}phenol
• 别名: 4-fluoro-2-({(2-methoxyethyl)[(3-methyl-2-thienyl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 7.933997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9266634
• LogD (pH = 7.4): 2.581793
• Log P: 2.9705672
• 摩尔折射率: 84.3852 cm^3
• 极化性: 32.029648 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: 3.62
• LOG S: -2.96
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7