1-cyclohexyl-1-(pyridin-3-ylmethyl)-3-(3-sulfamoylphenyl)urea

• ChemBase编号: 743397
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(Cc2cnccc2)C2CCCCC2)ccc1)N
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cccnc1)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C19H24N4O3S/c20-27(25,26)18-10-4-7-16(12-18)22-19(24)23(17-8-2-1-3-9-17)14-15-6-5-11-21-13-15/h4-7,10-13,17H,1-3,8-9,14H2,(H,22,24)(H2,20,25,26)
• InChIKey: FRBVEUPIUFECAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-1-(pyridin-3-ylmethyl)-3-(3-sulfamoylphenyl)urea
• IUPAC传统名: 1-cyclohexyl-1-(pyridin-3-ylmethyl)-3-(3-sulfamoylphenyl)urea
• 别名: 3-({[cyclohexyl(pyridin-3-ylmethyl)amino]carbonyl}amino)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.074073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.164636
• LogD (pH = 7.4): 2.2350419
• Log P: 2.2368648
• 摩尔折射率: 105.0189 cm^3
• 极化性: 40.64688 Å^3
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -1.72
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 5