3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 849060
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: C1(ON=C(C1)Cc1cc2c(OCO2)cc1)C(=O)NCc1onc(c1)C
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)NCc1onc(c1)C
• InChI: InChI=1S/C17H17N3O5/c1-10-4-13(24-19-10)8-18-17(21)16-7-12(20-25-16)5-11-2-3-14-15(6-11)23-9-22-14/h2-4,6,16H,5,7-9H2,1H3,(H,18,21)
• InChIKey: WWRXTIZIQPEEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methyl-5-isoxazolyl)methyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.950047
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.13588
• LogD (pH = 7.4): 1.136677
• Log P: 1.1366982
• 摩尔折射率: 86.2003 cm^3
• 极化性: 33.186184 Å^3
• 极化表面积: 95.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.62
• 极化表面积: 95.18 Å^2
• 可自由旋转的化学键: 5