2-{4-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]morpholin-3-yl}acetic acid

• ChemBase编号: 847520
• 分子式: C11H16N2O6S
• 平均质量: 304.31954
• 单一同位素质量: 304.07290724
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C11H16N2O6S/c1-7-11(8(2)19-12-7)20(16,17)13-3-4-18-6-9(13)5-10(14)15/h9H,3-6H2,1-2H3,(H,14,15)
• InChIKey: ZNJHFOHMIICPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]morpholin-3-yl}acetic acid
• IUPAC传统名: [4-(dimethyl-1,2-oxazol-4-ylsulfonyl)morpholin-3-yl]acetic acid
• 别名: {4-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.774732
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.448419
• LogD (pH = 7.4): -3.9955192
• Log P: -0.7216317
• 摩尔折射率: 68.7212 cm^3
• 极化性: 26.952555 Å^3
• 极化表面积: 109.94 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: 7
• 质子供体: 1
• Log P: -0.33
• LOG S: -0.74
• 极化表面积: 109.94 Å^2
• 可自由旋转的化学键: 3