N,5-dimethyl-N-(quinoxalin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 709783
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: c1(noc(c1)C)C(=O)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: Cc1onc(c1)C(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C15H14N4O2/c1-10-7-14(18-21-10)15(20)19(2)9-11-8-16-12-5-3-4-6-13(12)17-11/h3-8H,9H2,1-2H3
• InChIKey: LHGXCVKBDXYORF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-(quinoxalin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N,5-dimethyl-N-(quinoxalin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N,5-dimethyl-N-(2-quinoxalinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3529443
• LogD (pH = 7.4): 1.3529725
• Log P: 1.3529729
• 摩尔折射率: 76.6323 cm^3
• 极化性: 29.919006 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.51
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3