3-ethyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(4-sulfamoylphenyl)urea

• ChemBase编号: 693016
• 分子式: C14H19N5O4S
• 平均质量: 353.39676
• 单一同位素质量: 353.11577511
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N(Cc2nnc(o2)CC)CC)cc1)N
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)S(=O)(=O)N)Cc1nnc(o1)CC
• InChI: InChI=1S/C14H19N5O4S/c1-3-12-17-18-13(23-12)9-19(4-2)14(20)16-10-5-7-11(8-6-10)24(15,21)22/h5-8H,3-4,9H2,1-2H3,(H,16,20)(H2,15,21,22)
• InChIKey: YHZNNZQRILDARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(4-sulfamoylphenyl)urea
• IUPAC传统名: 3-ethyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(4-sulfamoylphenyl)urea
• 别名: 4-[({ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}carbonyl)amino]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.2464
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10972556
• LogD (pH = 7.4): -0.110266425
• Log P: -0.10971862
• 摩尔折射率: 90.2304 cm^3
• 极化性: 33.751194 Å^3
• 极化表面积: 131.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.25
• 极化表面积: 131.42 Å^2
• 可自由旋转的化学键: 6