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

• ChemBase编号: 351728
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(nc(c(o1)C)CN(CC(=C)C)CC)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: CCN(Cc1nc(oc1C)c1ccc(c(c1C)C)OC)CC(=C)C
• InChI: InChI=1S/C20H28N2O2/c1-8-22(11-13(2)3)12-18-16(6)24-20(21-18)17-9-10-19(23-7)15(5)14(17)4/h9-10H,2,8,11-12H2,1,3-7H3
• InChIKey: SCFYAHSTHQKXNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(2-methylprop-2-en-1-yl)amine
• IUPAC传统名: ethyl({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(2-methylprop-2-en-1-yl)amine
• 别名: N-ethyl-N-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1750119
• LogD (pH = 7.4): 3.882282
• Log P: 4.362928
• 摩尔折射率: 109.7781 cm^3
• 极化性: 38.58517 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.34
• LOG S: -3.32
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5