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

• ChemBase编号: 555950
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(Cc2nc(on2)C2CC2)CC)ccc1)NC
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)S(=O)(=O)NC)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C16H21N5O4S/c1-3-21(10-14-19-15(25-20-14)11-7-8-11)16(22)18-12-5-4-6-13(9-12)26(23,24)17-2/h4-6,9,11,17H,3,7-8,10H2,1-2H3,(H,18,22)
• InChIKey: QYHOKJWDZMKXKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.032288
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6995922
• LogD (pH = 7.4): 1.6986794
• Log P: 1.6996039
• 摩尔折射率: 97.7736 cm^3
• 极化性: 36.691387 Å^3
• 极化表面积: 117.43 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: -0.3
• LOG S: -3.02
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6