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

• ChemBase编号: 522656
• 分子式: C21H20N2O6
• 平均质量: 396.3933
• 单一同位素质量: 396.13213637
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H20N2O6/c1-13(14-4-3-5-15(8-14)25-2)22-21(24)17-10-27-20(23-17)11-26-16-6-7-18-19(9-16)29-12-28-18/h3-10,13H,11-12H2,1-2H3,(H,22,24)/t13-/m1/s1
• InChIKey: FNHFRLMPDRLBGF-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.298498
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6218824
• LogD (pH = 7.4): 2.6218777
• Log P: 2.6218824
• 摩尔折射率: 102.0348 cm^3
• 极化性: 39.579754 Å^3
• 极化表面积: 92.05 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: 7
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.0
• 极化表面积: 92.05 Å^2
• 可自由旋转的化学键: 6