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

• ChemBase编号: 600368
• 分子式: C21H20N2O
• 平均质量: 316.3963
• 单一同位素质量: 316.15756327
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN(CC#C)CC=C
• Canonical SMILES: C=CCN(Cc1nc(oc1C)c1ccc2c(c1)cccc2)CC#C
• InChI: InChI=1S/C21H20N2O/c1-4-12-23(13-5-2)15-20-16(3)24-21(22-20)19-11-10-17-8-6-7-9-18(17)14-19/h1,5-11,14H,2,12-13,15H2,3H3
• InChIKey: ZHXLHPKEBLGUQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• 别名: N-{[5-methyl-2-(2-naphthyl)-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: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2274148
• LogD (pH = 7.4): 4.0761547
• Log P: 4.111147
• 摩尔折射率: 108.2323 cm^3
• 极化性: 39.051487 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.52
• LOG S: -3.86
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 7