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

• ChemBase编号: 829540
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2noc(c2)C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1noc(c1)C
• InChI: InChI=1S/C17H17FN4O2/c1-10-8-14(21-24-10)17(23)22-7-3-2-4-15(22)16-19-12-6-5-11(18)9-13(12)20-16/h5-6,8-9,15H,2-4,7H2,1H3,(H,19,20)
• InChIKey: WWRRCHJSIDQMSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-{1-[(5-methyl-3-isoxazolyl)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): 2.4009519
• LogD (pH = 7.4): 2.508508
• Log P: 2.5101173
• 摩尔折射率: 86.1033 cm^3
• 极化性: 32.99842 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: 2.39
• LOG S: -4.92
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2