3-cyclopropyl-1-[3-(methylsulfamoyl)phenyl]-3-[(3-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 660449
• 分子式: C17H21N3O3S2
• 平均质量: 379.49694
• 单一同位素质量: 379.10243355
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(Cc2c(ccs2)C)C2CC2)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)N(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C17H21N3O3S2/c1-12-8-9-24-16(12)11-20(14-6-7-14)17(21)19-13-4-3-5-15(10-13)25(22,23)18-2/h3-5,8-10,14,18H,6-7,11H2,1-2H3,(H,19,21)
• InChIKey: MSOANMLDYMNSSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[3-(methylsulfamoyl)phenyl]-3-[(3-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 3-cyclopropyl-1-[3-(methylsulfamoyl)phenyl]-3-[(3-methylthiophen-2-yl)methyl]urea
• 别名: 3-[({cyclopropyl[(3-methyl-2-thienyl)methyl]amino}carbonyl)amino]-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.032257
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7707987
• LogD (pH = 7.4): 2.7699137
• Log P: 2.7708101
• 摩尔折射率: 100.2006 cm^3
• 极化性: 38.306908 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.46
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5