3,5-dimethyl-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)-1,2-oxazole-4-carboxamide

• ChemBase编号: 832817
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: c1(C(=O)N(CC#Cc2ccccc2)CC=C)c(onc1C)C
• Canonical SMILES: C=CCN(C(=O)c1c(C)noc1C)CC#Cc1ccccc1
• InChI: InChI=1S/C18H18N2O2/c1-4-12-20(13-8-11-16-9-6-5-7-10-16)18(21)17-14(2)19-22-15(17)3/h4-7,9-10H,1,12-13H2,2-3H3
• InChIKey: REMAUJZUQMWUNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)-1,2-oxazole-4-carboxamide
• 别名: N-allyl-3,5-dimethyl-N-(3-phenylprop-2-yn-1-yl)isoxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.896273
• LogD (pH = 7.4): 2.896282
• Log P: 2.896282
• 摩尔折射率: 85.5202 cm^3
• 极化性: 31.96916 Å^3
• 极化表面积: 46.34 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: 2.13
• LOG S: -3.17
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6