2-(2,5-dimethoxyphenyl)-2-(thiomorpholin-4-yl)acetic acid

• ChemBase编号: 313385
• 分子式: C14H19NO4S
• 平均质量: 297.36996
• 单一同位素质量: 297.10347909
• SMILES: c1(C(N2CCSCC2)C(=O)O)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(C(=O)O)N1CCSCC1)OC
• InChI: InChI=1S/C14H19NO4S/c1-18-10-3-4-12(19-2)11(9-10)13(14(16)17)15-5-7-20-8-6-15/h3-4,9,13H,5-8H2,1-2H3,(H,16,17)
• InChIKey: NBKIDSBWZJJSCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-2-(thiomorpholin-4-yl)acetic acid
• IUPAC传统名: (2,5-dimethoxyphenyl)(thiomorpholin-4-yl)acetic acid
• 别名: (2,5-dimethoxyphenyl)(thiomorpholin-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.1493589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0630172
• LogD (pH = 7.4): -1.1706407
• Log P: -1.061921
• 摩尔折射率: 78.7171 cm^3
• 极化性: 30.802084 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -5.33
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5