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

• ChemBase编号: 473316
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H22N4O2/c1-3-16-20-12(2)17(25-16)19(24)23-10-6-7-13(11-23)18-21-14-8-4-5-9-15(14)22-18/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3,(H,21,22)
• InChIKey: MTZQDDWSDLWTTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 2-{1-[(2-ethyl-4-methyl-1,3-oxazol-5-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): 1.7244552
• LogD (pH = 7.4): 1.9197872
• Log P: 1.9230341
• 摩尔折射率: 94.1692 cm^3
• 极化性: 36.90535 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: 0.85
• LOG S: -2.39
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3