N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 364980
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: c1(C(=O)N(Cc2onc(c2)CC)C)c[nH]c(=O)cc1
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C13H15N3O3/c1-3-10-6-11(19-15-10)8-16(2)13(18)9-4-5-12(17)14-7-9/h4-7H,3,8H2,1-2H3,(H,14,17)
• InChIKey: XHGJVTOERJSPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-N-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.587124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06675593
• LogD (pH = 7.4): -0.066999085
• Log P: -0.06674905
• 摩尔折射率: 70.8106 cm^3
• 极化性: 25.908875 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: -1.03
• LOG S: -1.54
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 4