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

• ChemBase编号: 496207
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c1(c2CN(C(=O)c3c(=O)[nH]c(cc3)c3ccccc3)CCc2on1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1noc2c1CN(CC2)C(=O)c1ccc([nH]c1=O)c1ccccc1)C
• InChI: InChI=1S/C21H20N4O4/c1-24(2)21(28)18-15-12-25(11-10-17(15)29-23-18)20(27)14-8-9-16(22-19(14)26)13-6-4-3-5-7-13/h3-9H,10-12H2,1-2H3,(H,22,26)
• InChIKey: QOMGYKQZWWEYDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.046458848
• LogD (pH = 7.4): 0.045717437
• Log P: 0.046468478
• 摩尔折射率: 109.2702 cm^3
• 极化性: 39.598034 Å^3
• 极化表面积: 95.75 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: 1
• Log P: -1.31
• LOG S: -2.25
• 极化表面积: 99.51 Å^2
• 可自由旋转的化学键: 3