methyl 2-[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})carbamoyl]piperidine-1-carboxylate

• ChemBase编号: 364699
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C(C(=O)N(Cc2cc(no2)c2cnccc2)C)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C18H22N4O4/c1-21(17(23)16-7-3-4-9-22(16)18(24)25-2)12-14-10-15(20-26-14)13-6-5-8-19-11-13/h5-6,8,10-11,16H,3-4,7,9,12H2,1-2H3
• InChIKey: CNEKFFZQTCOUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})carbamoyl]piperidine-1-carboxylate
• IUPAC传统名: methyl 2-[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})carbamoyl]piperidine-1-carboxylate
• 别名: methyl 2-[(methyl{[3-(3-pyridinyl)-5-isoxazolyl]methyl}amino)carbonyl]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.952888
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0254786
• LogD (pH = 7.4): 1.0412868
• Log P: 1.041493
• 摩尔折射率: 94.0098 cm^3
• 极化性: 37.18872 Å^3
• 极化表面积: 88.77 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: 0
• Log P: -0.56
• LOG S: -2.65
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5