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

• ChemBase编号: 390398
• 分子式: C12H18N4O3S
• 平均质量: 298.36132
• 单一同位素质量: 298.10996146
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CCC2)ccc1)N(C)C
• Canonical SMILES: O=C(N1CCC1)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C12H18N4O3S/c1-15(2)20(18,19)14-11-6-3-5-10(9-11)13-12(17)16-7-4-8-16/h3,5-6,9,14H,4,7-8H2,1-2H3,(H,13,17)
• InChIKey: MTVWZRUMYGSTDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.72806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.422369
• LogD (pH = 7.4): -0.42254642
• Log P: -0.42236552
• 摩尔折射率: 77.5388 cm^3
• 极化性: 29.868563 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.43
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2