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

• ChemBase编号: 820377
• 分子式: C17H21ClN2O
• 平均质量: 304.81444
• 单一同位素质量: 304.13424098
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(CC(=C)C)CC
• Canonical SMILES: CCN(Cc1nc(oc1C)c1ccc(cc1)Cl)CC(=C)C
• InChI: InChI=1S/C17H21ClN2O/c1-5-20(10-12(2)3)11-16-13(4)21-17(19-16)14-6-8-15(18)9-7-14/h6-9H,2,5,10-11H2,1,3-4H3
• InChIKey: YAYYADYGQGYEKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(ethyl)(2-methylprop-2-en-1-yl)amine
• IUPAC传统名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(ethyl)(2-methylprop-2-en-1-yl)amine
• 别名: N-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-ethyl-2-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): 1.9136978
• LogD (pH = 7.4): 3.619848
• Log P: 4.097801
• 摩尔折射率: 98.0373 cm^3
• 极化性: 34.391148 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: 4.4
• LOG S: -3.62
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5