5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 739854
• 分子式: C18H23ClN4O4
• 平均质量: 394.85262
• 单一同位素质量: 394.14078292
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1noc(c1)COc1cncc(c1)Cl
• InChI: InChI=1S/C18H23ClN4O4/c19-13-7-15(10-20-9-13)26-12-16-8-17(22-27-16)18(25)21-4-6-23-5-2-1-3-14(23)11-24/h7-10,14,24H,1-6,11-12H2,(H,21,25)
• InChIKey: PJQDDUICPYHJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.164723
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3081461
• LogD (pH = 7.4): 0.40832582
• Log P: 0.9098088
• 摩尔折射率: 100.8279 cm^3
• 极化性: 38.518238 Å^3
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.17
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 8