2-(2-fluoro-4-methylphenyl)-2-(thiomorpholin-4-yl)acetic acid

• ChemBase编号: 436486
• 分子式: C13H16FNO2S
• 平均质量: 269.3350432
• 单一同位素质量: 269.08857798
• SMILES: c1(C(N2CCSCC2)C(=O)O)c(cc(cc1)C)F
• Canonical SMILES: OC(=O)C(c1ccc(cc1F)C)N1CCSCC1
• InChI: InChI=1S/C13H16FNO2S/c1-9-2-3-10(11(14)8-9)12(13(16)17)15-4-6-18-7-5-15/h2-3,8,12H,4-7H2,1H3,(H,16,17)
• InChIKey: XHTQOZZKIYVQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-4-methylphenyl)-2-(thiomorpholin-4-yl)acetic acid
• IUPAC传统名: (2-fluoro-4-methylphenyl)(thiomorpholin-4-yl)acetic acid
• 别名: (2-fluoro-4-methylphenyl)(thiomorpholin-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.3993552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0796249
• LogD (pH = 7.4): -0.17776759
• Log P: -0.07868125
• 摩尔折射率: 71.0483 cm^3
• 极化性: 27.19539 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.66
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3