2-{4-[(2,5-dimethylthiophen-3-yl)sulfonyl]morpholin-3-yl}acetic acid

• ChemBase编号: 844115
• 分子式: C12H17NO5S2
• 平均质量: 319.39708
• 单一同位素质量: 319.05481465
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1S(=O)(=O)c1cc(sc1C)C
• InChI: InChI=1S/C12H17NO5S2/c1-8-5-11(9(2)19-8)20(16,17)13-3-4-18-7-10(13)6-12(14)15/h5,10H,3-4,6-7H2,1-2H3,(H,14,15)
• InChIKey: YSVCUXOMSVZGFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1208353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2611814
• LogD (pH = 7.4): -1.430671
• Log P: 1.6550549
• 摩尔折射率: 74.7564 cm^3
• 极化性: 29.526363 Å^3
• 极化表面积: 83.91 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: 1.49
• LOG S: -2.41
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 3