N-{[1-(dimethylsulfamoyl)-4-hydroxyazepan-4-yl]methyl}-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 446776
• 分子式: C16H27N3O5S
• 平均质量: 373.46768
• 单一同位素质量: 373.16714198
• SMILES: S(=O)(=O)(N1CCC(CNC(=O)c2c(oc(c2)C)C)(O)CCC1)N(C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)NCC1(O)CCCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H27N3O5S/c1-12-10-14(13(2)24-12)15(20)17-11-16(21)6-5-8-19(9-7-16)25(22,23)18(3)4/h10,21H,5-9,11H2,1-4H3,(H,17,20)
• InChIKey: XZSMOPGFMZOEAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylsulfamoyl)-4-hydroxyazepan-4-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{[1-(dimethylsulfamoyl)-4-hydroxyazepan-4-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• 别名: N-({1-[(dimethylamino)sulfonyl]-4-hydroxy-4-azepanyl}methyl)-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.14784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9220047
• LogD (pH = 7.4): -0.9220034
• Log P: -0.92200327
• 摩尔折射率: 95.5638 cm^3
• 极化性: 36.98012 Å^3
• 极化表面积: 103.09 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: 2
• Log P: -0.58
• LOG S: -2.74
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 3