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

• ChemBase编号: 619287
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NCc1n[nH]c(c1)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)cccn2)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C19H17N5O3/c1-12-7-14(23-22-12)10-21-19(25)18-9-16(27-24-18)11-26-15-4-5-17-13(8-15)3-2-6-20-17/h2-9H,10-11H2,1H3,(H,21,25)(H,22,23)
• InChIKey: NDFKROXHQCQEMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.016858
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.699563
• LogD (pH = 7.4): 1.75139
• Log P: 1.7521058
• 摩尔折射率: 98.9052 cm^3
• 极化性: 37.886387 Å^3
• 极化表面积: 105.93 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: 2
• Log P: 0.98
• LOG S: -2.68
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6