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

• ChemBase编号: 316374
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(c(C(=O)OC)cccn1)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: COC(=O)c1cccnc1N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C17H16N4O3/c1-21(16-14(17(22)23-2)6-4-8-19-16)11-13-9-15(20-24-13)12-5-3-7-18-10-12/h3-10H,11H2,1-2H3
• InChIKey: IHBSWZHFIXLVAN-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})amino]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]pyridine-3-carboxylate
• 别名: methyl 2-(methyl{[3-(3-pyridinyl)-5-isoxazolyl]methyl}amino)nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.200332
• LogD (pH = 7.4): 2.2848132
• Log P: 2.2859747
• 摩尔折射率: 89.2079 cm^3
• 极化性: 34.30991 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.79
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6