2,5-dioxo-6-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 756069
• 分子式: C17H11N5O3S
• 平均质量: 365.36594
• 单一同位素质量: 365.05826024
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1nc(no1)Cc1sccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C17H11N5O3S/c18-8-10-6-12-13(19-16(10)23)3-4-22(17(12)24)9-15-20-14(21-25-15)7-11-2-1-5-26-11/h1-6H,7,9H2,(H,19,23)
• InChIKey: WEKQFTYBRPFJHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxo-6-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2,5-dioxo-6-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 2,5-dioxo-6-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3204117
• LogD (pH = 7.4): 1.3064703
• Log P: 1.320593
• 摩尔折射率: 95.4552 cm^3
• 极化性: 34.08736 Å^3
• 极化表面积: 112.12 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: 6
• 质子供体: 1
• Log P: -0.46
• LOG S: -3.05
• 极化表面积: 117.57 Å^2
• 可自由旋转的化学键: 4