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

• ChemBase编号: 675870
• 分子式: C11H17N3O5S
• 平均质量: 303.33478
• 单一同位素质量: 303.08889166
• SMILES: S(=O)(=O)(c1nc(n(c1)C)C)N1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1S(=O)(=O)c1cn(c(n1)C)C
• InChI: InChI=1S/C11H17N3O5S/c1-8-12-10(6-13(8)2)20(17,18)14-3-4-19-7-9(14)5-11(15)16/h6,9H,3-5,7H2,1-2H3,(H,15,16)
• InChIKey: OYEDTEZKSXCEKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0213978
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.504704
• LogD (pH = 7.4): -3.9406192
• Log P: -1.2479728
• 摩尔折射率: 70.1437 cm^3
• 极化性: 27.711794 Å^3
• 极化表面积: 101.73 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: 6
• 质子供体: 1
• Log P: -1.46
• LOG S: 0.23
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 3