5-(2,6-dimethylphenoxymethyl)-N-ethyl-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 539395
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1c(C)cccc1C)CC(=C)C
• InChI: InChI=1S/C19H24N2O3/c1-6-21(11-13(2)3)19(22)17-10-16(24-20-17)12-23-18-14(4)8-7-9-15(18)5/h7-10H,2,6,11-12H2,1,3-5H3
• InChIKey: BQVZBGFTDBMOHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8666987
• LogD (pH = 7.4): 3.8666987
• Log P: 3.8666987
• 摩尔折射率: 95.2288 cm^3
• 极化性: 35.602165 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.23
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6