1-(2-methyl-5-sulfamoylphenyl)-3-[2-(pyrrolidin-1-yl)ethyl]urea

• ChemBase编号: 720447
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCCN2CCCC2)c(cc1)C)N
• Canonical SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)N)NCCN1CCCC1
• InChI: InChI=1S/C14H22N4O3S/c1-11-4-5-12(22(15,20)21)10-13(11)17-14(19)16-6-9-18-7-2-3-8-18/h4-5,10H,2-3,6-9H2,1H3,(H2,15,20,21)(H2,16,17,19)
• InChIKey: WERJLOFWSFNWRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.322277
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.230768
• LogD (pH = 7.4): -0.48004052
• Log P: 0.50958806
• 摩尔折射率: 87.2536 cm^3
• 极化性: 33.42839 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: 4
• 质子供体: 3
• Log P: 0.29
• LOG S: -3.14
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5