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

• ChemBase编号: 747889
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NCC1COCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)cccn2)NCC1COCC1
• InChI: InChI=1S/C19H19N3O4/c23-19(21-10-13-5-7-24-11-13)18-9-16(26-22-18)12-25-15-3-4-17-14(8-15)2-1-6-20-17/h1-4,6,8-9,13H,5,7,10-12H2,(H,21,23)
• InChIKey: XLWJGWYIDXLOGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4088125
• LogD (pH = 7.4): 1.4604795
• Log P: 1.4611905
• 摩尔折射率: 94.5714 cm^3
• 极化性: 37.053688 Å^3
• 极化表面积: 86.48 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: 1
• Log P: 0.33
• LOG S: -3.37
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6