1-[3-(methylsulfamoyl)phenyl]-3-[4-(oxolan-2-yl)butyl]urea

• ChemBase编号: 510578
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCCCCC2OCCC2)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)NCCCCC1CCCO1
• InChI: InChI=1S/C16H25N3O4S/c1-17-24(21,22)15-9-4-6-13(12-15)19-16(20)18-10-3-2-7-14-8-5-11-23-14/h4,6,9,12,14,17H,2-3,5,7-8,10-11H2,1H3,(H2,18,19,20)
• InChIKey: VIHNRNMYBAWYDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(methylsulfamoyl)phenyl]-3-[4-(oxolan-2-yl)butyl]urea
• IUPAC传统名: 1-[3-(methylsulfamoyl)phenyl]-3-[4-(oxolan-2-yl)butyl]urea
• 别名: N-methyl-3-[({[4-(tetrahydrofuran-2-yl)butyl]amino}carbonyl)amino]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.032843
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3712623
• LogD (pH = 7.4): 1.3703786
• Log P: 1.3712736
• 摩尔折射率: 93.9147 cm^3
• 极化性: 36.362957 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.75
• LOG S: -2.43
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 7