3-{3-[(dimethylsulfamoyl)amino]phenyl}-1-(oxan-4-yl)urea

• ChemBase编号: 439924
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NC2CCOCC2)ccc1)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)N(C)C)NC1CCOCC1
• InChI: InChI=1S/C14H22N4O4S/c1-18(2)23(20,21)17-13-5-3-4-12(10-13)16-14(19)15-11-6-8-22-9-7-11/h3-5,10-11,17H,6-9H2,1-2H3,(H2,15,16,19)
• InChIKey: AIPGSVPZBFFZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(dimethylsulfamoyl)amino]phenyl}-1-(oxan-4-yl)urea
• IUPAC传统名: 3-{3-[(dimethylsulfamoyl)amino]phenyl}-1-(oxan-4-yl)urea
• 别名: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N'-(tetrahydro-2H-pyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.729022
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.57329375
• LogD (pH = 7.4): -0.5734708
• Log P: -0.5732903
• 摩尔折射率: 88.2212 cm^3
• 极化性: 34.260574 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.19
• LOG S: -3.17
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 3