1-cyclohexyl-1-[2-(ethylsulfanyl)ethyl]-3-(3-sulfamoylphenyl)urea

• ChemBase编号: 422265
• 分子式: C17H27N3O3S2
• 平均质量: 385.54458
• 单一同位素质量: 385.14938374
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(C2CCCCC2)CCSCC)ccc1)N
• Canonical SMILES: CCSCCN(C(=O)Nc1cccc(c1)S(=O)(=O)N)C1CCCCC1
• InChI: InChI=1S/C17H27N3O3S2/c1-2-24-12-11-20(15-8-4-3-5-9-15)17(21)19-14-7-6-10-16(13-14)25(18,22)23/h6-7,10,13,15H,2-5,8-9,11-12H2,1H3,(H,19,21)(H2,18,22,23)
• InChIKey: FCEUJUJDQCNGJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-1-[2-(ethylsulfanyl)ethyl]-3-(3-sulfamoylphenyl)urea
• IUPAC传统名: 1-cyclohexyl-1-[2-(ethylsulfanyl)ethyl]-3-(3-sulfamoylphenyl)urea
• 别名: 3-[({cyclohexyl[2-(ethylthio)ethyl]amino}carbonyl)amino]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.074138
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7754529
• LogD (pH = 7.4): 2.7746491
• Log P: 2.775463
• 摩尔折射率: 104.4869 cm^3
• 极化性: 40.543343 Å^3
• 极化表面积: 92.5 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: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.98
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 7