5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 817398
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCCN1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCN1CCNC(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C18H22N4O4/c1-13-5-6-14(11-20-13)25-12-15-10-16(21-26-15)18(24)19-7-9-22-8-3-2-4-17(22)23/h5-6,10-11H,2-4,7-9,12H2,1H3,(H,19,24)
• InChIKey: YIJDVAJLBHKPCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-[2-(2-oxo-1-piperidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.165008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0931433
• LogD (pH = 7.4): 0.11212555
• Log P: 0.11556911
• 摩尔折射率: 94.2776 cm^3
• 极化性: 35.588177 Å^3
• 极化表面积: 97.56 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: 1
• Log P: 1.38
• LOG S: -3.42
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7