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

• ChemBase编号: 602484
• 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)NC(C1CC1)C
• Canonical SMILES: CC(C1CC1)NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H18N2O5/c1-10(11-2-3-11)18-17(20)13-7-22-16(19-13)8-21-12-4-5-14-15(6-12)24-9-23-14/h4-7,10-11H,2-3,8-9H2,1H3,(H,18,20)
• InChIKey: JVXHJMFIYHMUTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.336847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.835658
• LogD (pH = 7.4): 1.8356535
• Log P: 1.835658
• 摩尔折射率: 82.901 cm^3
• 极化性: 32.295082 Å^3
• 极化表面积: 82.82 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: 1
• Log P: 2.24
• LOG S: -3.33
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6