2-[2-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)carbamoyl}amino)phenyl]-N,N-dimethylacetamide

• ChemBase编号: 665931
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1c(CC(=O)N(C)C)cccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCC1)C)Nc1ccccc1CC(=O)N(C)C
• InChI: InChI=1S/C19H25N5O3/c1-23(2)17(25)11-14-7-4-5-10-15(14)20-19(26)24(3)12-16-21-18(27-22-16)13-8-6-9-13/h4-5,7,10,13H,6,8-9,11-12H2,1-3H3,(H,20,26)
• InChIKey: VIPIVZFUHGIPMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.35
• LOG S: -3.52
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.189428
• LogD (pH = 7.4): 2.1894271
• Log P: 2.189428
• 摩尔折射率: 103.4946 cm^3
• 极化性: 38.065216 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.012687
• 质子受体: 4
• 质子供体: 1