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

• ChemBase编号: 513415
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(nc(c(o1)C)CN(CC#C)CC=C)c1c(ccc(c1)OC)OC
• Canonical SMILES: C=CCN(Cc1nc(oc1C)c1cc(OC)ccc1OC)CC#C
• InChI: InChI=1S/C19H22N2O3/c1-6-10-21(11-7-2)13-17-14(3)24-19(20-17)16-12-15(22-4)8-9-18(16)23-5/h1,7-9,12H,2,10-11,13H2,3-5H3
• InChIKey: XRKSPAUHRZFCJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• 别名: N-{[2-(2,5-dimethoxyphenyl)-5-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9387143
• LogD (pH = 7.4): 2.7727494
• Log P: 2.8063278
• 摩尔折射率: 104.7085 cm^3
• 极化性: 36.46399 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: 2.87
• LOG S: -2.3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7