5-fluoro-2-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 672649
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCCC2)ncoc1C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1ncoc1C
• InChI: InChI=1S/C17H17FN4O2/c1-10-15(19-9-24-10)17(23)22-7-3-2-4-14(22)16-20-12-6-5-11(18)8-13(12)21-16/h5-6,8-9,14H,2-4,7H2,1H3,(H,20,21)
• InChIKey: PPBQHFWXUXEHDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.466992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.978298
• LogD (pH = 7.4): 2.085854
• Log P: 2.0874634
• 摩尔折射率: 85.3707 cm^3
• 极化性: 32.99547 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.23
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2