2-{2-[3-(5-methylpyridin-2-yl)-1-(thiomorpholin-4-yl)prop-2-yn-1-yl]phenoxy}ethan-1-ol

• ChemBase编号: 666242
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: C(#Cc1ncc(cc1)C)C(c1c(OCCO)cccc1)N1CCSCC1
• Canonical SMILES: OCCOc1ccccc1C(N1CCSCC1)C#Cc1ccc(cn1)C
• InChI: InChI=1S/C21H24N2O2S/c1-17-6-7-18(22-16-17)8-9-20(23-10-14-26-15-11-23)19-4-2-3-5-21(19)25-13-12-24/h2-7,16,20,24H,10-15H2,1H3
• InChIKey: HYTVVNXXPSRZFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(5-methylpyridin-2-yl)-1-(thiomorpholin-4-yl)prop-2-yn-1-yl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{2-[3-(5-methylpyridin-2-yl)-1-(thiomorpholin-4-yl)prop-2-yn-1-yl]phenoxy}ethanol
• 别名: 2-{2-[3-(5-methylpyridin-2-yl)-1-thiomorpholin-4-ylprop-2-yn-1-yl]phenoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.102152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.462062
• LogD (pH = 7.4): 3.330757
• Log P: 3.3677115
• 摩尔折射率: 105.1433 cm^3
• 极化性: 41.41337 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.98
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7