methyl 2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 616456
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(co2)C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H19FN4O3/c1-25-18(24)14-10-26-16(20-14)9-23-7-3-2-4-15(23)17-21-12-6-5-11(19)8-13(12)22-17/h5-6,8,10,15H,2-4,7,9H2,1H3,(H,21,22)
• InChIKey: WMJDDGUFDWVZNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 11.477234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3636281
• LogD (pH = 7.4): 2.6038346
• Log P: 2.40795
• 摩尔折射率: 91.2442 cm^3
• 极化性: 36.185795 Å^3
• 极化表面积: 84.25 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: 1
• Log P: 2.36
• LOG S: -2.82
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5