N-{3-[(dimethylsulfamoyl)amino]phenyl}-3-(propoxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 671888
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CC(CC2)COCCC)ccc1)N(C)C
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H28N4O4S/c1-4-10-25-13-14-8-9-21(12-14)17(22)18-15-6-5-7-16(11-15)19-26(23,24)20(2)3/h5-7,11,14,19H,4,8-10,12-13H2,1-3H3,(H,18,22)
• InChIKey: YMPPFURQFJPMMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(dimethylsulfamoyl)amino]phenyl}-3-(propoxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-{3-[(dimethylsulfamoyl)amino]phenyl}-3-(propoxymethyl)pyrrolidine-1-carboxamide
• 别名: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-3-(propoxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.728052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.58730143
• LogD (pH = 7.4): 0.58712405
• Log P: 0.58730495
• 摩尔折射率: 102.5087 cm^3
• 极化性: 39.755573 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.64
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6