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

• ChemBase编号: 471179
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(nc(c(o1)C)CN1CCOCC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1CCOCC1
• InChI: InChI=1S/C20H22N2O3/c1-14-18(13-22-9-11-24-12-10-22)21-20(25-14)17-7-8-19(23-2)16-6-4-3-5-15(16)17/h3-8H,9-13H2,1-2H3
• InChIKey: IHTGVCDKRIWNTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2001643
• LogD (pH = 7.4): 2.7607827
• Log P: 2.7756424
• 摩尔折射率: 107.0271 cm^3
• 极化性: 39.089092 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.38
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4