2-(dimethyl-1,2-oxazol-4-yl)-2-(thiomorpholin-4-yl)acetic acid

• ChemBase编号: 636167
• 分子式: C11H16N2O3S
• 平均质量: 256.32134
• 单一同位素质量: 256.08816338
• SMILES: c1(C(N2CCSCC2)C(=O)O)c(onc1C)C
• Canonical SMILES: OC(=O)C(c1c(C)noc1C)N1CCSCC1
• InChI: InChI=1S/C11H16N2O3S/c1-7-9(8(2)16-12-7)10(11(14)15)13-3-5-17-6-4-13/h10H,3-6H2,1-2H3,(H,14,15)
• InChIKey: HIFAZZZSYVVTDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-2-(thiomorpholin-4-yl)acetic acid
• IUPAC传统名: (dimethyl-1,2-oxazol-4-yl)(thiomorpholin-4-yl)acetic acid
• 别名: (3,5-dimethylisoxazol-4-yl)(thiomorpholin-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0310364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6519336
• LogD (pH = 7.4): -2.3779259
• Log P: -1.6314098
• 摩尔折射率: 66.9739 cm^3
• 极化性: 25.320978 Å^3
• 极化表面积: 66.57 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -4.09
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3