N-tert-butyl-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 317009
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)cccn2)NC(C)(C)C
• InChI: InChI=1S/C18H19N3O3/c1-18(2,3)21-17(22)15-10-24-16(20-15)11-23-13-6-7-14-12(9-13)5-4-8-19-14/h4-10H,11H2,1-3H3,(H,21,22)
• InChIKey: RGCALSCOFAHVCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.471229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1747947
• LogD (pH = 7.4): 2.226183
• Log P: 2.2268865
• 摩尔折射率: 88.5002 cm^3
• 极化性: 35.231834 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.44
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5