2-methyl-5-[(3-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-1,2-oxazol-5-yl)methoxy]pyridine

• ChemBase编号: 382379
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C23H26N4O3/c1-17-8-11-20(15-25-17)29-16-21-14-22(26-30-21)23(28)27-13-5-3-7-19(27)10-9-18-6-2-4-12-24-18/h2,4,6,8,11-12,14-15,19H,3,5,7,9-10,13,16H2,1H3
• InChIKey: FUXUCHSNIGXZDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[(3-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-1,2-oxazol-5-yl)methoxy]pyridine
• IUPAC传统名: 2-methyl-5-[(3-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-1,2-oxazol-5-yl)methoxy]pyridine
• 别名: 2-methyl-5-{[3-({2-[2-(2-pyridinyl)ethyl]-1-piperidinyl}carbonyl)-5-isoxazolyl]methoxy}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.190153
• LogD (pH = 7.4): 2.4421456
• Log P: 2.4462144
• 摩尔折射率: 112.5878 cm^3
• 极化性: 42.999626 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -5.19
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7