2-fluoro-6-methoxy-4-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)phenol

• ChemBase编号: 660914
• 分子式: C15H18FNO2S
• 平均质量: 295.3723232
• 单一同位素质量: 295.10422804
• SMILES: c1(c(ccs1)C)CN(Cc1cc(c(c(c1)OC)O)F)C
• Canonical SMILES: COc1cc(CN(Cc2sccc2C)C)cc(c1O)F
• InChI: InChI=1S/C15H18FNO2S/c1-10-4-5-20-14(10)9-17(2)8-11-6-12(16)15(18)13(7-11)19-3/h4-7,18H,8-9H2,1-3H3
• InChIKey: YZFYUKDCYRIUTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-methoxy-4-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)phenol
• IUPAC传统名: 2-fluoro-6-methoxy-4-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)phenol
• 别名: 2-fluoro-6-methoxy-4-({methyl[(3-methyl-2-thienyl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.139467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1343954
• LogD (pH = 7.4): 2.8881073
• Log P: 3.368288
• 摩尔折射率: 79.8049 cm^3
• 极化性: 30.180906 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.1
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5