6-methyl-2-oxo-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 675517
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: n1c(onc1CCNC(=O)c1cc(=O)[nH]c(c1)C)C1OCCC1
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C15H18N4O4/c1-9-7-10(8-13(20)17-9)14(21)16-5-4-12-18-15(23-19-12)11-3-2-6-22-11/h7-8,11H,2-6H2,1H3,(H,16,21)(H,17,20)
• InChIKey: KZWMFPXINFJZBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-methyl-6-oxo-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyridine-4-carboxamide
• 别名: 6-methyl-2-oxo-N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.966953
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.03969669
• LogD (pH = 7.4): -0.03980232
• Log P: -0.039694753
• 摩尔折射率: 84.2017 cm^3
• 极化性: 30.6659 Å^3
• 极化表面积: 106.35 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: 6
• 质子供体: 2
• Log P: -1.63
• LOG S: -1.44
• 极化表面积: 110.11 Å^2
• 可自由旋转的化学键: 5