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

• ChemBase编号: 465988
• 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)NCc2nnc(s2)CC)ccc1)N(C)C
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H20N6O3S2/c1-4-12-17-18-13(24-12)9-15-14(21)16-10-6-5-7-11(8-10)19-25(22,23)20(2)3/h5-8,19H,4,9H2,1-3H3,(H2,15,16,21)
• InChIKey: CTSJUGLYKNBYBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.728938
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.13819547
• LogD (pH = 7.4): -0.1383707
• Log P: -0.13819014
• 摩尔折射率: 98.0841 cm^3
• 极化性: 37.098167 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: 0.51
• LOG S: -2.44
• 极化表面积: 116.32 Å^2
• 可自由旋转的化学键: 5