2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(2-methylprop-2-en-1-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 374781
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(CC(=C)C)C
• Canonical SMILES: CC(=C)CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H18N2O5/c1-11(2)7-19(3)17(20)13-8-22-16(18-13)9-21-12-4-5-14-15(6-12)24-10-23-14/h4-6,8H,1,7,9-10H2,2-3H3
• InChIKey: WSDBNMISHWTGDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(2-methylprop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(2-methylprop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(2-methyl-2-propen-1-yl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8367928
• LogD (pH = 7.4): 1.8367928
• Log P: 1.8367928
• 摩尔折射率: 84.8816 cm^3
• 极化性: 32.75845 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.46
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6