2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 325187
• 分子式: C18H18N4O6
• 平均质量: 386.35872
• 单一同位素质量: 386.12263432
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCc1nc(on1)C(C)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H18N4O6/c1-10(2)18-21-15(22-28-18)6-19-17(23)12-7-25-16(20-12)8-24-11-3-4-13-14(5-11)27-9-26-13/h3-5,7,10H,6,8-9H2,1-2H3,(H,19,23)
• InChIKey: CRLSUMJXJYUVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.854599
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1672492
• LogD (pH = 7.4): 2.1672356
• Log P: 2.1672494
• 摩尔折射率: 94.9217 cm^3
• 极化性: 35.924038 Å^3
• 极化表面积: 121.74 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: 9
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.44
• 极化表面积: 121.74 Å^2
• 可自由旋转的化学键: 7