N,N-dimethyl-2-(2-{[methyl({2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl})carbamoyl]amino}phenyl)acetamide

• ChemBase编号: 463502
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1c(onc1CCN(C(=O)Nc1c(CC(=O)N(C)C)cccc1)C)C(C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)Nc1ccccc1CC(=O)N(C)C
• InChI: InChI=1S/C19H27N5O3/c1-13(2)18-21-16(22-27-18)10-11-24(5)19(26)20-15-9-7-6-8-14(15)12-17(25)23(3)4/h6-9,13H,10-12H2,1-5H3,(H,20,26)
• InChIKey: BKJZBOSFUGAVOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.057738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4304035
• LogD (pH = 7.4): 2.4304028
• Log P: 2.4304037
• 摩尔折射率: 105.3952 cm^3
• 极化性: 38.78381 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.32
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7