4-[2-(1-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]morpholine

• ChemBase编号: 572437
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: c1(nc(c(o1)C)CN1C(CCN2CCOCC2)CCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1CCN1CCOCC1)c1cccc2c1cccc2
• InChI: InChI=1S/C26H33N3O2/c1-20-25(27-26(31-20)24-11-6-8-21-7-2-3-10-23(21)24)19-29-13-5-4-9-22(29)12-14-28-15-17-30-18-16-28/h2-3,6-8,10-11,22H,4-5,9,12-19H2,1H3
• InChIKey: MHKIYLRQNWDFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(1-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]morpholine
• 别名: 4-[2-(1-{[5-methyl-2-(1-naphthyl)-1,3-oxazol-4-yl]methyl}-2-piperidinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28002894
• LogD (pH = 7.4): 2.5290542
• Log P: 3.9220512
• 摩尔折射率: 135.2606 cm^3
• 极化性: 50.30344 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.75
• LOG S: -3.04
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6