5-(2,6-dimethylphenoxymethyl)-N,N-bis(prop-2-en-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 525634
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1noc(c1)COc1c(C)cccc1C)CC=C
• InChI: InChI=1S/C19H22N2O3/c1-5-10-21(11-6-2)19(22)17-12-16(24-20-17)13-23-18-14(3)8-7-9-15(18)4/h5-9,12H,1-2,10-11,13H2,3-4H3
• InChIKey: BIAFCFPTBNJIGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N,N-bis(prop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N,N-bis(prop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• 别名: N,N-diallyl-5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9977794
• LogD (pH = 7.4): 3.9977794
• Log P: 3.9977794
• 摩尔折射率: 95.3609 cm^3
• 极化性: 35.359257 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.44
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8