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

• ChemBase编号: 600149
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: C(=O)(c1c(onc1C)C)N1C(c2nc3c([nH]2)ccc(c3)F)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H19FN4O2/c1-10-16(11(2)25-22-10)18(24)23-8-4-3-5-15(23)17-20-13-7-6-12(19)9-14(13)21-17/h6-7,9,15H,3-5,8H2,1-2H3,(H,20,21)
• InChIKey: DCAJHQYFAVRMCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1464581
• LogD (pH = 7.4): 2.2540276
• Log P: 2.2556372
• 摩尔折射率: 91.0668 cm^3
• 极化性: 34.750843 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: 1.28
• LOG S: -2.79
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2