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

• ChemBase编号: 416929
• 分子式: C22H19N3O5
• 平均质量: 405.40336
• 单一同位素质量: 405.13247072
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(c1cc2c([nH]cc2)cc1)C
• Canonical SMILES: CC(c1ccc2c(c1)cc[nH]2)NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H19N3O5/c1-13(14-2-4-17-15(8-14)6-7-23-17)24-22(26)18-10-28-21(25-18)11-27-16-3-5-19-20(9-16)30-12-29-19/h2-10,13,23H,11-12H2,1H3,(H,24,26)
• InChIKey: OQDSAXXPSSDUCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.301415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8783157
• LogD (pH = 7.4): 2.878311
• Log P: 2.8783157
• 摩尔折射率: 106.6581 cm^3
• 极化性: 42.206272 Å^3
• 极化表面积: 98.61 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: 2
• Log P: 3.23
• LOG S: -4.9
• 极化表面积: 98.61 Å^2
• 可自由旋转的化学键: 6