N,2-diethyl-4-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-1,3-oxazole-5-carboxamide

• ChemBase编号: 337854
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)N(Cc2cc(OCC=C)ccc2)CC)c(nc(o1)CC)C
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)c1oc(nc1C)CC)CC
• InChI: InChI=1S/C19H24N2O3/c1-5-11-23-16-10-8-9-15(12-16)13-21(7-3)19(22)18-14(4)20-17(6-2)24-18/h5,8-10,12H,1,6-7,11,13H2,2-4H3
• InChIKey: PIWDFHOXANPAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-diethyl-4-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-1,3-oxazole-5-carboxamide
• IUPAC传统名: N,2-diethyl-4-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-1,3-oxazole-5-carboxamide
• 别名: N-[3-(allyloxy)benzyl]-N,2-diethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7429605
• LogD (pH = 7.4): 2.7429612
• Log P: 2.7429612
• 摩尔折射率: 94.1629 cm^3
• 极化性: 35.59637 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: 3.16
• LOG S: -4.29
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8