{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}bis(prop-2-en-1-yl)amine

• ChemBase编号: 675356
• 分子式: C21H22N2O
• 平均质量: 318.41218
• 单一同位素质量: 318.17321333
• SMILES: c1(nc(c(o1)C)CN(CC=C)CC=C)c1c2c(ccc1)cccc2
• Canonical SMILES: C=CCN(Cc1nc(oc1C)c1cccc2c1cccc2)CC=C
• InChI: InChI=1S/C21H22N2O/c1-4-13-23(14-5-2)15-20-16(3)24-21(22-20)19-12-8-10-17-9-6-7-11-18(17)19/h4-12H,1-2,13-15H2,3H3
• InChIKey: YZTIRIDFYMMKPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}bis(prop-2-en-1-yl)amine
• IUPAC传统名: {[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}bis(prop-2-en-1-yl)amine
• 别名: N-allyl-N-{[5-methyl-2-(1-naphthyl)-1,3-oxazol-4-yl]methyl}-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2951427
• LogD (pH = 7.4): 4.516886
• Log P: 4.6143136
• 摩尔折射率: 109.8148 cm^3
• 极化性: 39.93737 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 4.69
• LOG S: -3.91
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 7