ethyl({[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl})(2-methylprop-2-en-1-yl)amine

• ChemBase编号: 525008
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN(CC(=C)C)CC
• Canonical SMILES: CCN(Cc1nc(oc1C)c1cccc(c1)C)CC(=C)C
• InChI: InChI=1S/C18H24N2O/c1-6-20(11-13(2)3)12-17-15(5)21-18(19-17)16-9-7-8-14(4)10-16/h7-10H,2,6,11-12H2,1,3-5H3
• InChIKey: HCUVJXBNLREBQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl})(2-methylprop-2-en-1-yl)amine
• IUPAC传统名: ethyl({[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl})(2-methylprop-2-en-1-yl)amine
• 别名: N-ethyl-2-methyl-N-{[5-methyl-2-(3-methylphenyl)-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): 1.8230501
• LogD (pH = 7.4): 3.5292075
• Log P: 4.007178
• 摩尔折射率: 98.2737 cm^3
• 极化性: 34.330162 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.17
• LOG S: -3.45
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5