(4-{[(1-ethylpyrrolidin-3-yl)methyl]sulfamoyl}phenyl)urea

• ChemBase编号: 698625
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: S(=O)(=O)(NCC1CN(CC1)CC)c1ccc(NC(=O)N)cc1
• Canonical SMILES: CCN1CCC(C1)CNS(=O)(=O)c1ccc(cc1)NC(=O)N
• InChI: InChI=1S/C14H22N4O3S/c1-2-18-8-7-11(10-18)9-16-22(20,21)13-5-3-12(4-6-13)17-14(15)19/h3-6,11,16H,2,7-10H2,1H3,(H3,15,17,19)
• InChIKey: PJTQVRLKZWYQKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[(1-ethylpyrrolidin-3-yl)methyl]sulfamoyl}phenyl)urea
• IUPAC传统名: 4-{[(1-ethylpyrrolidin-3-yl)methyl]sulfamoyl}phenylurea
• 别名: 4-[(aminocarbonyl)amino]-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.203811
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6671715
• LogD (pH = 7.4): -0.90595376
• Log P: 0.024577318
• 摩尔折射率: 86.9702 cm^3
• 极化性: 33.501865 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: 1.25
• LOG S: -2.65
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5