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

• ChemBase编号: 781086
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1cc(NC(=O)COC)ccc1)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)N(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C18H23N5O4/c1-23(10-15-21-17(27-22-15)12-5-3-6-12)18(25)20-14-8-4-7-13(9-14)19-16(24)11-26-2/h4,7-9,12H,3,5-6,10-11H2,1-2H3,(H,19,24)(H,20,25)
• InChIKey: LVSUKIBNJOQIRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.611708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9646367
• LogD (pH = 7.4): 1.9646342
• Log P: 1.9646367
• 摩尔折射率: 101.8878 cm^3
• 极化性: 36.95553 Å^3
• 极化表面积: 109.59 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: 6
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.66
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 7