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

• ChemBase编号: 437402
• 分子式: C21H18N2O5
• 平均质量: 378.37802
• 单一同位素质量: 378.12157169
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC1(CC1)c1ccccc1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C21H18N2O5/c24-20(23-21(8-9-21)14-4-2-1-3-5-14)16-11-26-19(22-16)12-25-15-6-7-17-18(10-15)28-13-27-17/h1-7,10-11H,8-9,12-13H2,(H,23,24)
• InChIKey: VBZHANLIGQIATB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.797983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.752312
• LogD (pH = 7.4): 2.7522967
• Log P: 2.752312
• 摩尔折射率: 98.2536 cm^3
• 极化性: 38.15325 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: 3.27
• LOG S: -4.28
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6