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

• ChemBase编号: 709957
• 分子式: C19H19FN2OS
• 平均质量: 342.4303632
• 单一同位素质量: 342.12021246
• SMILES: c1(c(ccs1)C)CN(Cc1c(c(F)ccc1)O)Cc1ncccc1
• Canonical SMILES: Oc1c(cccc1F)CN(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C19H19FN2OS/c1-14-8-10-24-18(14)13-22(12-16-6-2-3-9-21-16)11-15-5-4-7-17(20)19(15)23/h2-10,23H,11-13H2,1H3
• InChIKey: FPHVFUHHVNNCHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.0515547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5936978
• LogD (pH = 7.4): 3.923029
• Log P: 3.8455982
• 摩尔折射率: 95.2752 cm^3
• 极化性: 36.327183 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -1.83
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6