N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 399050
• 分子式: C22H17N3O5
• 平均质量: 403.38748
• 单一同位素质量: 403.11682066
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)cccn2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H17N3O5/c26-22(24-10-14-3-6-19-20(8-14)30-13-29-19)18-11-28-21(25-18)12-27-16-4-5-17-15(9-16)2-1-7-23-17/h1-9,11H,10,12-13H2,(H,24,26)
• InChIKey: FXBXJMSVZCHKAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.188496
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4685416
• LogD (pH = 7.4): 2.5199268
• Log P: 2.5206335
• 摩尔折射率: 105.0741 cm^3
• 极化性: 41.776768 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: 3.12
• LOG S: -4.46
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 6