3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-(5-methanesulfonyl-2-methylphenyl)-3-methylurea

• ChemBase编号: 384244
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1cc(S(=O)(=O)C)ccc1C)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCC1)C)Nc1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O4S/c1-11-7-8-13(26(3,23)24)9-14(11)18-17(22)21(2)10-15-19-16(25-20-15)12-5-4-6-12/h7-9,12H,4-6,10H2,1-3H3,(H,18,22)
• InChIKey: FFHWNAYTUYJZMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-(5-methanesulfonyl-2-methylphenyl)-3-methylurea
• IUPAC传统名: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-(5-methanesulfonyl-2-methylphenyl)-3-methylurea
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-N'-[2-methyl-5-(methylsulfonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.005619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2205298
• LogD (pH = 7.4): 2.2205288
• Log P: 2.22053
• 摩尔折射率: 99.6162 cm^3
• 极化性: 37.287235 Å^3
• 极化表面积: 105.4 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: 6
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.36
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5