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

• ChemBase编号: 735779
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(CC#C)CC=C
• Canonical SMILES: C=CCN(Cc1nc(oc1C)c1ccc(c(c1)C)OC)CC#C
• InChI: InChI=1S/C19H22N2O2/c1-6-10-21(11-7-2)13-17-15(4)23-19(20-17)16-8-9-18(22-5)14(3)12-16/h1,7-9,12H,2,10-11,13H2,3-5H3
• InChIKey: NTVKNTSRQNIGBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• 别名: N-{[2-(4-methoxy-3-methylphenyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5898924
• LogD (pH = 7.4): 3.442088
• Log P: 3.4774203
• 摩尔折射率: 103.2865 cm^3
• 极化性: 35.71631 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: 3.86
• LOG S: -3.18
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7