N-methyl-5-(5-propyl-1,2-oxazole-3-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 747163
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: c12c(noc2CCN(C(=O)c2noc(c2)CCC)C1)C(=O)NC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCc2c(C1)c(no2)C(=O)NC
• InChI: InChI=1S/C15H18N4O4/c1-3-4-9-7-11(17-22-9)15(21)19-6-5-12-10(8-19)13(18-23-12)14(20)16-2/h7H,3-6,8H2,1-2H3,(H,16,20)
• InChIKey: WUPGXZBTMPARET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(5-propyl-1,2-oxazole-3-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-5-(5-propyl-1,2-oxazole-3-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: N-methyl-5-[(5-propyl-3-isoxazolyl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.071683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4686596
• LogD (pH = 7.4): 0.46865153
• Log P: 0.46865973
• 摩尔折射率: 83.2297 cm^3
• 极化性: 29.833801 Å^3
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.79
• LOG S: -1.3
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 4