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

• ChemBase编号: 410813
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(c2CN(C(=O)c3noc(c3)c3ccccc3)CCc2on1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1noc2c1CN(CC2)C(=O)c1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H18N4O4/c1-22(2)19(25)17-13-11-23(9-8-15(13)26-21-17)18(24)14-10-16(27-20-14)12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3
• InChIKey: QCKDOGKXTPPBCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0929099
• LogD (pH = 7.4): 1.0929099
• Log P: 1.0929099
• 摩尔折射率: 98.8654 cm^3
• 极化性: 37.04474 Å^3
• 极化表面积: 92.68 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: 6
• 质子供体: 0
• Log P: -1.83
• LOG S: -1.62
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 3