3-(2-chloro-5-sulfamoylphenyl)-1-[1-(cyclohex-1-en-1-yl)ethyl]urea

• ChemBase编号: 834503
• 分子式: C15H20ClN3O3S
• 平均质量: 357.8556
• 单一同位素质量: 357.0913902
• SMILES: S(=O)(=O)(c1cc(NC(=O)NC(C2=CCCCC2)C)c(cc1)Cl)N
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)S(=O)(=O)N)NC(C1=CCCCC1)C
• InChI: InChI=1S/C15H20ClN3O3S/c1-10(11-5-3-2-4-6-11)18-15(20)19-14-9-12(23(17,21)22)7-8-13(14)16/h5,7-10H,2-4,6H2,1H3,(H2,17,21,22)(H2,18,19,20)
• InChIKey: QTJAGUXJVWYWJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloro-5-sulfamoylphenyl)-1-[1-(cyclohex-1-en-1-yl)ethyl]urea
• IUPAC传统名: 3-(2-chloro-5-sulfamoylphenyl)-1-[1-(cyclohex-1-en-1-yl)ethyl]urea
• 别名: 4-chloro-3-({[(1-cyclohex-1-en-1-ylethyl)amino]carbonyl}amino)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.561443
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5143614
• LogD (pH = 7.4): 2.5117507
• Log P: 2.5143948
• 摩尔折射率: 92.3939 cm^3
• 极化性: 35.491993 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.22
• LOG S: -3.71
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4