N-methyl-N-(propan-2-yl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 635339
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(C(=O)N(C(C)C)C)noc(c1)COc1cc2c(nccc2)cc1
• Canonical SMILES: CC(N(C(=O)c1noc(c1)COc1ccc2c(c1)cccn2)C)C
• InChI: InChI=1S/C18H19N3O3/c1-12(2)21(3)18(22)17-10-15(24-20-17)11-23-14-6-7-16-13(9-14)5-4-8-19-16/h4-10,12H,11H2,1-3H3
• InChIKey: ZXLNHAGTYRLPJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(propan-2-yl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-isopropyl-N-methyl-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-isopropyl-N-methyl-5-[(quinolin-6-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.387097
• LogD (pH = 7.4): 2.43877
• Log P: 2.4394746
• 摩尔折射率: 90.0418 cm^3
• 极化性: 35.23611 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 0.79
• LOG S: -2.25
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5