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

• ChemBase编号: 554199
• 分子式: C14H20N6O4S
• 平均质量: 368.4114
• 单一同位素质量: 368.12667415
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(Cc2nnc(o2)C)C)ccc1)N(C)C
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H20N6O4S/c1-10-16-17-13(24-10)9-20(4)14(21)15-11-6-5-7-12(8-11)18-25(22,23)19(2)3/h5-8,18H,9H2,1-4H3,(H,15,21)
• InChIKey: YALLNXVIJIPXSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.727923
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4086598
• LogD (pH = 7.4): -1.4088372
• Log P: -1.4086562
• 摩尔折射率: 93.9483 cm^3
• 极化性: 35.309483 Å^3
• 极化表面积: 120.67 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: 6
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.85
• 极化表面积: 120.67 Å^2
• 可自由旋转的化学键: 4