2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 667754
• 分子式: C20H19N3O5
• 平均质量: 381.38196
• 单一同位素质量: 381.13247072
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N[C@H](c1ncccc1C)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C20H19N3O5/c1-12-4-3-7-21-19(12)13(2)22-20(24)15-9-26-18(23-15)10-25-14-5-6-16-17(8-14)28-11-27-16/h3-9,13H,10-11H2,1-2H3,(H,22,24)/t13-/m0/s1
• InChIKey: SUHSHTZWLDGRPA-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.212206
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2610204
• LogD (pH = 7.4): 2.3083177
• Log P: 2.3089638
• 摩尔折射率: 98.0088 cm^3
• 极化性: 37.931942 Å^3
• 极化表面积: 95.71 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: 1.32
• LOG S: -1.81
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 6