3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-(1,2-oxazol-3-ylmethyl)propanamide

• ChemBase编号: 442875
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCc1nocc1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCc1ccon1
• InChI: InChI=1S/C13H15N3O3/c1-10-3-2-4-13(18)16(10)7-5-12(17)14-9-11-6-8-19-15-11/h2-4,6,8H,5,7,9H2,1H3,(H,14,17)
• InChIKey: IDMJVDURPVSLBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-(1,2-oxazol-3-ylmethyl)propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-(1,2-oxazol-3-ylmethyl)propanamide
• 别名: N-(isoxazol-3-ylmethyl)-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.642144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25516957
• LogD (pH = 7.4): -0.25516963
• Log P: -0.25516942
• 摩尔折射率: 71.7964 cm^3
• 极化性: 25.98554 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: -0.91
• LOG S: -1.64
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 5