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

• ChemBase编号: 523985
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1ccc2c(c1)cccn2)Cc1nccnc1
• InChI: InChI=1S/C21H19N5O3/c1-14(9-16-12-22-7-8-23-16)25-21(27)20-11-18(29-26-20)13-28-17-4-5-19-15(10-17)3-2-6-24-19/h2-8,10-12,14H,9,13H2,1H3,(H,25,27)
• InChIKey: AJGIYFHANSNOON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyrazin-2-yl)propan-2-yl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(pyrazin-2-yl)propan-2-yl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[1-methyl-2-(2-pyrazinyl)ethyl]-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.3005
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4142213
• LogD (pH = 7.4): 1.4658941
• Log P: 1.4666034
• 摩尔折射率: 104.8725 cm^3
• 极化性: 41.200348 Å^3
• 极化表面积: 103.03 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: 7
• 质子供体: 1
• Log P: 1.55
• LOG S: -4.58
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 7