N,4,6-trimethyl-2-oxo-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 843598
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(Cc1cc(no1)c1ncccc1)C
• Canonical SMILES: CN(C(=O)c1c(C)cc([nH]c1=O)C)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C18H18N4O3/c1-11-8-12(2)20-17(23)16(11)18(24)22(3)10-13-9-15(21-25-13)14-6-4-5-7-19-14/h4-9H,10H2,1-3H3,(H,20,23)
• InChIKey: SXTMKVVXGWTTKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4,6-trimethyl-2-oxo-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N,4,6-trimethyl-2-oxo-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1H-pyridine-3-carboxamide
• 别名: N,4,6-trimethyl-2-oxo-N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.033925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9002118
• LogD (pH = 7.4): 0.90013224
• Log P: 0.9002217
• 摩尔折射率: 94.0037 cm^3
• 极化性: 35.99601 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -4.02
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 4