3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-(3-sulfamoylphenyl)urea

• ChemBase编号: 716703
• 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)NCCC2N(CCC2)C)ccc1)N
• Canonical SMILES: O=C(Nc1cccc(c1)S(=O)(=O)N)NCCC1CCCN1C
• InChI: InChI=1S/C14H22N4O3S/c1-18-9-3-5-12(18)7-8-16-14(19)17-11-4-2-6-13(10-11)22(15,20)21/h2,4,6,10,12H,3,5,7-9H2,1H3,(H2,15,20,21)(H2,16,17,19)
• InChIKey: QLGVGNPCMOUFFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.143205
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0748014
• LogD (pH = 7.4): -1.6485617
• Log P: -0.05159809
• 摩尔折射率: 86.748 cm^3
• 极化性: 33.50216 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: -0.23
• LOG S: -2.69
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5