1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 672685
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12c(onc2C)nc(cc1C(=O)N1CC(c2n(ccn2)C)CCC1)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CCCC(C1)c1nccn1C)C
• InChI: InChI=1S/C18H21N5O2/c1-11-9-14(15-12(2)21-25-17(15)20-11)18(24)23-7-4-5-13(10-23)16-19-6-8-22(16)3/h6,8-9,13H,4-5,7,10H2,1-3H3
• InChIKey: BTFGGFJOYHKANT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-3-(1-methylimidazol-2-yl)piperidine
• 别名: 3,6-dimethyl-4-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}isoxazolo[5,4-b]pyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: -0.18
• LOG S: -2.83

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.038688283
• LogD (pH = 7.4): 0.6902874
• Log P: 0.7210719
• 摩尔折射率: 93.6126 cm^3
• 极化性: 35.309765 Å^3
• 极化表面积: 77.05 Å^2