N-({4-hydroxy-1-[(5-methylthiophen-2-yl)sulfonyl]azepan-4-yl}methyl)-2-methoxyacetamide

• ChemBase编号: 345491
• 分子式: C15H24N2O5S2
• 平均质量: 376.49146
• 单一同位素质量: 376.11266388
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1CCC(CNC(=O)COC)(O)CCC1
• Canonical SMILES: COCC(=O)NCC1(O)CCCN(CC1)S(=O)(=O)c1ccc(s1)C
• InChI: InChI=1S/C15H24N2O5S2/c1-12-4-5-14(23-12)24(20,21)17-8-3-6-15(19,7-9-17)11-16-13(18)10-22-2/h4-5,19H,3,6-11H2,1-2H3,(H,16,18)
• InChIKey: XGPXZXKUPGYUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[(5-methylthiophen-2-yl)sulfonyl]azepan-4-yl}methyl)-2-methoxyacetamide
• IUPAC传统名: N-{[4-hydroxy-1-(5-methylthiophen-2-ylsulfonyl)azepan-4-yl]methyl}-2-methoxyacetamide
• 别名: N-({4-hydroxy-1-[(5-methyl-2-thienyl)sulfonyl]-4-azepanyl}methyl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.336912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22585967
• LogD (pH = 7.4): 0.22585922
• Log P: 0.22585969
• 摩尔折射率: 91.4368 cm^3
• 极化性: 36.403374 Å^3
• 极化表面积: 95.94 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: 2
• Log P: 0.05
• LOG S: -3.3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5