5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N,N-bis(prop-2-en-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 498729
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1noc(c1)COc1ccc(c2c1cccc2)OC)CC=C
• InChI: InChI=1S/C22H22N2O4/c1-4-12-24(13-5-2)22(25)19-14-16(28-23-19)15-27-21-11-10-20(26-3)17-8-6-7-9-18(17)21/h4-11,14H,1-2,12-13,15H2,3H3
• InChIKey: AIRZEUSHYYSUTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N,N-bis(prop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N,N-bis(prop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• 别名: N,N-diallyl-5-{[(4-methoxy-1-naphthyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.802742
• LogD (pH = 7.4): 3.802742
• Log P: 3.802742
• 摩尔折射率: 108.1919 cm^3
• 极化性: 41.849976 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.69
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8