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

• ChemBase编号: 596467
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NC(CO)CC
• Canonical SMILES: CCC(NC(=O)c1noc(c1)COc1ccc2c(c1)cccn2)CO
• InChI: InChI=1S/C18H19N3O4/c1-2-13(10-22)20-18(23)17-9-15(25-21-17)11-24-14-5-6-16-12(8-14)4-3-7-19-16/h3-9,13,22H,2,10-11H2,1H3,(H,20,23)
• InChIKey: KZHTWZTVMWMODC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.274657
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6390331
• LogD (pH = 7.4): 1.6907014
• Log P: 1.6914109
• 摩尔折射率: 91.2128 cm^3
• 极化性: 35.86733 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7