4-{[butyl(furan-2-ylmethyl)amino]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 392681
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2occc2)CCCC)cc1)NC
• Canonical SMILES: CCCCN(Cc1ccco1)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C17H24N2O3S/c1-3-4-11-19(14-16-6-5-12-22-16)13-15-7-9-17(10-8-15)23(20,21)18-2/h5-10,12,18H,3-4,11,13-14H2,1-2H3
• InChIKey: UNVZCEOEKNTIBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[butyl(furan-2-ylmethyl)amino]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[butyl(furan-2-ylmethyl)amino]methyl}-N-methylbenzenesulfonamide
• 别名: 4-{[butyl(2-furylmethyl)amino]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.179909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24120264
• LogD (pH = 7.4): 2.0144553
• Log P: 2.8529682
• 摩尔折射率: 92.5324 cm^3
• 极化性: 36.46916 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.45
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 8