N-methyl-5-propyl-N-(quinoxalin-6-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 375508
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1cc2nccnc2cc1)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(Cc1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C17H18N4O2/c1-3-4-13-10-16(20-23-13)17(22)21(2)11-12-5-6-14-15(9-12)19-8-7-18-14/h5-10H,3-4,11H2,1-2H3
• InChIKey: DWSNSWXBWYNBFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-propyl-N-(quinoxalin-6-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-propyl-N-(quinoxalin-6-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-propyl-N-(6-quinoxalinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.238527
• LogD (pH = 7.4): 2.2385912
• Log P: 2.238592
• 摩尔折射率: 86.2795 cm^3
• 极化性: 33.597366 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.04
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5