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

• ChemBase编号: 616586
• 分子式: C18H20N2O
• 平均质量: 280.3642
• 单一同位素质量: 280.15756327
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN(CC#C)CC=C
• Canonical SMILES: C=CCN(Cc1nc(oc1C)c1cccc(c1)C)CC#C
• InChI: InChI=1S/C18H20N2O/c1-5-10-20(11-6-2)13-17-15(4)21-18(19-17)16-9-7-8-14(3)12-16/h1,6-9,12H,2,10-11,13H2,3-4H3
• InChIKey: SKBLSZNABHUYHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• 别名: N-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-N-2-propyn-1-yl-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): 2.7505155
• LogD (pH = 7.4): 3.600024
• Log P: 3.6350918
• 摩尔折射率: 96.8233 cm^3
• 极化性: 33.224068 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: 3.85
• LOG S: -3.4
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 7