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

• ChemBase编号: 646908
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N2CC(Cc3nc4c([nH]3)cccc4)CCC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N4O2/c1-2-6-15-12-18(23-26-15)20(25)24-10-5-7-14(13-24)11-19-21-16-8-3-4-9-17(16)22-19/h3-4,8-9,12,14H,2,5-7,10-11,13H2,1H3,(H,21,22)
• InChIKey: GPHJZKQGWXPJNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8987522
• LogD (pH = 7.4): 3.1298332
• Log P: 3.1338665
• 摩尔折射率: 99.92 cm^3
• 极化性: 38.826843 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.37
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5