3-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-1-(3-sulfamoylphenyl)urea

• ChemBase编号: 405342
• 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)NCC2CN(c3c(C)cccc3)CC2)ccc1)N
• Canonical SMILES: O=C(Nc1cccc(c1)S(=O)(=O)N)NCC1CCN(C1)c1ccccc1C
• InChI: InChI=1S/C19H24N4O3S/c1-14-5-2-3-8-18(14)23-10-9-15(13-23)12-21-19(24)22-16-6-4-7-17(11-16)27(20,25)26/h2-8,11,15H,9-10,12-13H2,1H3,(H2,20,25,26)(H2,21,22,24)
• InChIKey: WPFLBAAWKDOQMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-1-(3-sulfamoylphenyl)urea
• IUPAC传统名: 3-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-1-(3-sulfamoylphenyl)urea
• 别名: 3-{[({[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}amino)carbonyl]amino}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.0746765
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9749923
• LogD (pH = 7.4): 2.1916268
• Log P: 2.196054
• 摩尔折射率: 107.7613 cm^3
• 极化性: 40.76841 Å^3
• 极化表面积: 104.53 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: 3
• 质子供体: 3
• Log P: 1.35
• LOG S: -3.19
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5