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

• ChemBase编号: 345412
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: c1(nc(c(o1)C)CN(CC#C)CC=C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: C=CCN(Cc1nc(oc1C)c1ccc(c2c1cccc2)OC)CC#C
• InChI: InChI=1S/C22H22N2O2/c1-5-13-24(14-6-2)15-20-16(3)26-22(23-20)19-11-12-21(25-4)18-10-8-7-9-17(18)19/h1,6-12H,2,13-15H2,3-4H3
• InChIKey: JTXPLFOSZKLYHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxynaphthalen-1-yl)-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-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• 别名: N-{[2-(4-methoxy-1-naphthyl)-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): 3.0708454
• LogD (pH = 7.4): 3.9185815
• Log P: 3.9534757
• 摩尔折射率: 114.6955 cm^3
• 极化性: 41.52363 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: 4.54
• LOG S: -3.78
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7