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

• ChemBase编号: 454929
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(nc(c(o1)C)CN(CC(=C)C)CC)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: CCN(Cc1nc(oc1C)c1ccc(c(c1OC)C)OC)CC(=C)C
• InChI: InChI=1S/C20H28N2O3/c1-8-22(11-13(2)3)12-17-15(5)25-20(21-17)16-9-10-18(23-6)14(4)19(16)24-7/h9-10H,2,8,11-12H2,1,3-7H3
• InChIKey: PKMSOWVCGLGYGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(ethyl)(2-methylprop-2-en-1-yl)amine
• IUPAC传统名: {[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(ethyl)(2-methylprop-2-en-1-yl)amine
• 别名: N-{[2-(2,4-dimethoxy-3-methylphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.519829
• LogD (pH = 7.4): 3.222364
• Log P: 3.6918354
• 摩尔折射率: 111.2001 cm^3
• 极化性: 39.32821 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.07
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5