1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea

• ChemBase编号: 532443
• 分子式: C14H20N6O3S2
• 平均质量: 384.477
• 单一同位素质量: 384.10383053
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCc2nnc(s2)C)ccc1)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)N(C)C)NCCc1nnc(s1)C
• InChI: InChI=1S/C14H20N6O3S2/c1-10-17-18-13(24-10)7-8-15-14(21)16-11-5-4-6-12(9-11)19-25(22,23)20(2)3/h4-6,9,19H,7-8H2,1-3H3,(H2,15,16,21)
• InChIKey: DDNNIHMLIQBGEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
• IUPAC传统名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
• 别名: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N'-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.729122
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.60171974
• LogD (pH = 7.4): -0.6018937
• Log P: -0.60171324
• 摩尔折射率: 98.1566 cm^3
• 极化性: 37.09767 Å^3
• 极化表面积: 116.32 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: 5
• 质子供体: 3
• Log P: 0.15
• LOG S: -3.44
• 极化表面积: 116.32 Å^2
• 可自由旋转的化学键: 5