N-methyl-3-[(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 486671
• 分子式: C13H11N5O3
• 平均质量: 285.25814
• 单一同位素质量: 285.08618924
• SMILES: c1(nc(no1)Cn1c(=O)c2c(cc1)nccc2)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)Cn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C13H11N5O3/c1-14-11(19)12-16-10(17-21-12)7-18-6-4-9-8(13(18)20)3-2-5-15-9/h2-6H,7H2,1H3,(H,14,19)
• InChIKey: NZIFGEJHXIJUJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N-methyl-3-[(5-oxo-1,6-naphthyridin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: N-methyl-3-[(5-oxo-1,6-naphthyridin-6(5H)-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.610407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19773233
• LogD (pH = 7.4): 0.2006544
• Log P: 0.20071656
• 摩尔折射率: 73.9202 cm^3
• 极化性: 26.43156 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.3
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 3