6-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 858203
• 分子式: C18H13N3O2
• 平均质量: 303.31472
• 单一同位素质量: 303.10077667
• SMILES: c12c(=O)n(C3Cc4c(C3)cccc4)ccc1[nH]c(=O)c(c2)C#N
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H13N3O2/c19-10-13-9-15-16(20-17(13)22)5-6-21(18(15)23)14-7-11-3-1-2-4-12(11)8-14/h1-6,9,14H,7-8H2,(H,20,22)
• InChIKey: JZGAFPYBDDUNJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1332783
• LogD (pH = 7.4): 1.1197724
• Log P: 1.1334538
• 摩尔折射率: 87.0107 cm^3
• 极化性: 31.777079 Å^3
• 极化表面积: 73.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.25
• 极化表面积: 78.65 Å^2
• 可自由旋转的化学键: 1