N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 632648
• 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)NCc1nc(on1)Cc1ccccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H18N4O3/c1-11-8-12(2)20-18(24)16(11)17(23)19-10-14-21-15(25-22-14)9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: BJQIDTBETRRHQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.015221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6041144
• LogD (pH = 7.4): 1.6040194
• Log P: 1.6041157
• 摩尔折射率: 94.8416 cm^3
• 极化性: 34.599365 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.46
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 5