1-(5-methanesulfonamido-2-methylphenyl)-3-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea

• ChemBase编号: 423234
• 分子式: C14H19N5O4S
• 平均质量: 353.39676
• 单一同位素质量: 353.11577511
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(Cc2nc(on2)C)C)c(cc1)C)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C)C)Nc1cc(ccc1C)NS(=O)(=O)C
• InChI: InChI=1S/C14H19N5O4S/c1-9-5-6-11(18-24(4,21)22)7-12(9)16-14(20)19(3)8-13-15-10(2)23-17-13/h5-7,18H,8H2,1-4H3,(H,16,20)
• InChIKey: XMUPIPLXEGACHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methanesulfonamido-2-methylphenyl)-3-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
• IUPAC传统名: 1-(5-methanesulfonamido-2-methylphenyl)-3-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
• 别名: N-{4-methyl-3-[({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}carbonyl)amino]phenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.025968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.79241383
• LogD (pH = 7.4): 0.79148775
• Log P: 0.79242563
• 摩尔折射率: 90.2956 cm^3
• 极化性: 33.709305 Å^3
• 极化表面积: 117.43 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: 0.42
• LOG S: -2.13
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 4