3-[(2-chlorophenyl)methyl]-N,N-bis(prop-2-en-1-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 547080
• 分子式: C17H17ClN2O2
• 平均质量: 316.78208
• 单一同位素质量: 316.09785547
• SMILES: c1(C(=O)N(CC=C)CC=C)cc(no1)Cc1c(Cl)cccc1
• Canonical SMILES: C=CCN(C(=O)c1onc(c1)Cc1ccccc1Cl)CC=C
• InChI: InChI=1S/C17H17ClN2O2/c1-3-9-20(10-4-2)17(21)16-12-14(19-22-16)11-13-7-5-6-8-15(13)18/h3-8,12H,1-2,9-11H2
• InChIKey: BASAVRDNFFUNQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-chlorophenyl)methyl]-N,N-bis(prop-2-en-1-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(2-chlorophenyl)methyl]-N,N-bis(prop-2-en-1-yl)-1,2-oxazole-5-carboxamide
• 别名: N,N-diallyl-3-(2-chlorobenzyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5880387
• LogD (pH = 7.4): 3.5880392
• Log P: 3.5880392
• 摩尔折射率: 88.6929 cm^3
• 极化性: 32.94859 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.23
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 7