2-(2-methoxy-4-methylphenoxymethyl)-N-(prop-2-en-1-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 369051
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1coc(n1)COc1ccc(cc1OC)C
• InChI: InChI=1S/C16H18N2O4/c1-4-7-17-16(19)12-9-22-15(18-12)10-21-13-6-5-11(2)8-14(13)20-3/h4-6,8-9H,1,7,10H2,2-3H3,(H,17,19)
• InChIKey: UHFIBAPCQLBCBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-methylphenoxymethyl)-N-(prop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-methoxy-4-methylphenoxymethyl)-N-(prop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• 别名: N-allyl-2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.220139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.102272
• LogD (pH = 7.4): 2.1022663
• Log P: 2.102272
• 摩尔折射率: 81.4404 cm^3
• 极化性: 30.85925 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.58
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6