3-(2H-1,3-benzodioxol-5-ylmethyl)-N-(thiophen-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 771096
• 分子式: C17H16N2O4S
• 平均质量: 344.38494
• 单一同位素质量: 344.083078
• SMILES: C1(ON=C(C1)Cc1cc2c(OCO2)cc1)C(=O)NCc1cscc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)NCc1cscc1
• InChI: InChI=1S/C17H16N2O4S/c20-17(18-8-12-3-4-24-9-12)16-7-13(19-23-16)5-11-1-2-14-15(6-11)22-10-21-14/h1-4,6,9,16H,5,7-8,10H2,(H,18,20)
• InChIKey: MGPIIVQUQCNSCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-(thiophen-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-(thiophen-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-thienylmethyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.297046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4992404
• LogD (pH = 7.4): 2.501198
• Log P: 2.5012236
• 摩尔折射率: 87.3951 cm^3
• 极化性: 34.04647 Å^3
• 极化表面积: 69.15 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: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.02
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 5