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

• ChemBase编号: 374507
• 分子式: C17H18N2O6
• 平均质量: 346.33462
• 单一同位素质量: 346.11648631
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCC1COCC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NCC1COCC1
• InChI: InChI=1S/C17H18N2O6/c20-17(18-6-11-3-4-21-7-11)13-8-23-16(19-13)9-22-12-1-2-14-15(5-12)25-10-24-14/h1-2,5,8,11H,3-4,6-7,9-10H2,(H,18,20)
• InChIKey: RBVURKJFTBBJNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2132225
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6572805
• LogD (pH = 7.4): 0.65727466
• Log P: 0.65728056
• 摩尔折射率: 85.1339 cm^3
• 极化性: 33.03741 Å^3
• 极化表面积: 92.05 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: 7
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.97
• 极化表面积: 92.05 Å^2
• 可自由旋转的化学键: 6