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

• ChemBase编号: 632911
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: c1(nc(c(o1)C)CN1C(CCN2CCOCC2)CCCC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1oc(c(n1)CN1CCCCC1CCN1CCOCC1)C
• InChI: InChI=1S/C27H35N3O3/c1-20-25(19-30-13-6-5-7-21(30)12-14-29-15-17-32-18-16-29)28-27(33-20)24-10-11-26(31-2)23-9-4-3-8-22(23)24/h3-4,8-11,21H,5-7,12-19H2,1-2H3
• InChIKey: ZDMIVYFBGRKNCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12681413
• LogD (pH = 7.4): 2.3778918
• Log P: 3.76438
• 摩尔折射率: 141.7238 cm^3
• 极化性: 52.7935 Å^3
• 极化表面积: 50.97 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: 4.77
• LOG S: -2.38
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 6