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

• ChemBase编号: 604758
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)c(ocn1)c1ccccc1
• Canonical SMILES: O=C(c1ncoc1c1ccccc1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H20N4O2/c27-22(19-20(28-14-23-19)15-7-2-1-3-8-15)26-12-6-9-16(13-26)21-24-17-10-4-5-11-18(17)25-21/h1-5,7-8,10-11,14,16H,6,9,12-13H2,(H,24,25)
• InChIKey: POCWWNOOTKOVHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8025608
• LogD (pH = 7.4): 2.9978921
• Log P: 3.001139
• 摩尔折射率: 105.2743 cm^3
• 极化性: 42.516773 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.31
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3