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

• ChemBase编号: 589724
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(c(c(on1)C)COC)C(=O)N(Cc1cc(OCC=C)ccc1)CC
• Canonical SMILES: COCc1c(C)onc1C(=O)N(Cc1cccc(c1)OCC=C)CC
• InChI: InChI=1S/C19H24N2O4/c1-5-10-24-16-9-7-8-15(11-16)12-21(6-2)19(22)18-17(13-23-4)14(3)25-20-18/h5,7-9,11H,1,6,10,12-13H2,2-4H3
• InChIKey: RGLPNAZFHOJZIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7518315
• LogD (pH = 7.4): 2.7518318
• Log P: 2.7518318
• 摩尔折射率: 97.7037 cm^3
• 极化性: 36.378334 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: 2.51
• LOG S: -3.86
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 9