N-{2-[(5-ethyl-1,2-oxazol-3-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase编号: 456301
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(noc(c1)CC)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: CCc1onc(c1)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C14H16N4O3/c1-2-11-8-12(18-21-11)14(20)17-7-6-16-13(19)10-4-3-5-15-9-10/h3-5,8-9H,2,6-7H2,1H3,(H,16,19)(H,17,20)
• InChIKey: YEUUORUMCKTVRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-ethyl-1,2-oxazol-3-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(5-ethyl-1,2-oxazol-3-yl)formamido]ethyl}pyridine-3-carboxamide
• 别名: N-(2-{[(5-ethylisoxazol-3-yl)carbonyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 12.386439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17330498
• LogD (pH = 7.4): 0.17833777
• Log P: 0.17840643
• 摩尔折射率: 76.684 cm^3
• 极化性: 28.063292 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.44
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6