1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-methylurea

• ChemBase编号: 696351
• 分子式: C16H24N6O3S
• 平均质量: 380.46516
• 单一同位素质量: 380.16305966
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(Cc2n(ccn2)CC)C)ccc1)N(C)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C)C
• InChI: InChI=1S/C16H24N6O3S/c1-5-22-10-9-17-15(22)12-21(4)16(23)18-13-7-6-8-14(11-13)19-26(24,25)20(2)3/h6-11,19H,5,12H2,1-4H3,(H,18,23)
• InChIKey: YYJSWVPQRFAIDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-methylurea
• IUPAC传统名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[(1-ethylimidazol-2-yl)methyl]-3-methylurea
• 别名: N'-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 10.727955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5849905
• LogD (pH = 7.4): -0.06795491
• Log P: -0.05114674
• 摩尔折射率: 101.1821 cm^3
• 极化性: 38.75884 Å^3
• 极化表面积: 99.57 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: 2
• Log P: 0.22
• LOG S: -3.47
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 5