1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-methyl-3-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 490656
• 分子式: C16H22N4O3S2
• 平均质量: 382.50088
• 单一同位素质量: 382.11333258
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(Cc2sc(cc2)C)C)ccc1)N(C)C
• Canonical SMILES: O=C(N(Cc1ccc(s1)C)C)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H22N4O3S2/c1-12-8-9-15(24-12)11-20(4)16(21)17-13-6-5-7-14(10-13)18-25(22,23)19(2)3/h5-10,18H,11H2,1-4H3,(H,17,21)
• InChIKey: GLQOHTNAMVQIOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-methyl-3-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-methyl-3-[(5-methylthiophen-2-yl)methyl]urea
• 别名: N'-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N-methyl-N-[(5-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 10.7280035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9724115
• LogD (pH = 7.4): 1.972234
• Log P: 1.972415
• 摩尔折射率: 101.2012 cm^3
• 极化性: 38.75403 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.51
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4