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

• ChemBase编号: 773636
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCOCC1
• Canonical SMILES: Cc1oc(nc1CN1CCOCC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H22N2O2/c1-16-20(15-23-11-13-24-14-12-23)22-21(25-16)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3
• InChIKey: ZKKFWSVLDPSPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}morpholine
• IUPAC传统名: 4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}morpholine
• 别名: 4-{[2-(4-biphenylyl)-5-methyl-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): 3.1029146
• LogD (pH = 7.4): 3.5798445
• Log P: 3.5910623
• 摩尔折射率: 109.2499 cm^3
• 极化性: 40.052742 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.13
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4