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

• ChemBase编号: 611160
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c1(nc(c(o1)C)CN1CCOCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1oc(nc1CN1CCOCC1)c1cccc2c1cccc2
• InChI: InChI=1S/C19H20N2O2/c1-14-18(13-21-9-11-22-12-10-21)20-19(23-14)17-8-4-6-15-5-2-3-7-16(15)17/h2-8H,9-13H2,1H3
• InChIKey: XYDJCTOQDYLIDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.351915
• LogD (pH = 7.4): 2.9181807
• Log P: 2.9333138
• 摩尔折射率: 100.5639 cm^3
• 极化性: 36.598465 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -2.08
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3