2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 597056
• 分子式: C21H21N3O5
• 平均质量: 395.40854
• 单一同位素质量: 395.14812079
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(Cc1nc(ccc1)C)C
• Canonical SMILES: CC(NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2)Cc1cccc(n1)C
• InChI: InChI=1S/C21H21N3O5/c1-13-4-3-5-15(22-13)8-14(2)23-21(25)17-10-27-20(24-17)11-26-16-6-7-18-19(9-16)29-12-28-18/h3-7,9-10,14H,8,11-12H2,1-2H3,(H,23,25)
• InChIKey: BTVMOJYZUHCMCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.335447
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.825389
• LogD (pH = 7.4): 2.0087929
• Log P: 2.0117362
• 摩尔折射率: 102.1834 cm^3
• 极化性: 39.765232 Å^3
• 极化表面积: 95.71 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: 2.37
• LOG S: -4.18
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 7