2-[3-methoxy-5-(trifluoromethyl)phenyl]-2-(thiomorpholin-4-yl)acetic acid

• ChemBase编号: 461372
• 分子式: C14H16F3NO3S
• 平均质量: 335.3419496
• 单一同位素质量: 335.08029904
• SMILES: C(c1cc(C(N2CCSCC2)C(=O)O)cc(c1)OC)(F)(F)F
• Canonical SMILES: COc1cc(cc(c1)C(F)(F)F)C(N1CCSCC1)C(=O)O
• InChI: InChI=1S/C14H16F3NO3S/c1-21-11-7-9(6-10(8-11)14(15,16)17)12(13(19)20)18-2-4-22-5-3-18/h6-8,12H,2-5H2,1H3,(H,19,20)
• InChIKey: OIWMYWCILUNONI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methoxy-5-(trifluoromethyl)phenyl]-2-(thiomorpholin-4-yl)acetic acid
• IUPAC传统名: [3-methoxy-5-(trifluoromethyl)phenyl](thiomorpholin-4-yl)acetic acid
• 别名: [3-methoxy-5-(trifluoromethyl)phenyl](thiomorpholin-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.3161454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.046970237
• LogD (pH = 7.4): -0.26344812
• Log P: 0.052900862
• 摩尔折射率: 78.2276 cm^3
• 极化性: 29.463259 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -6.53
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5