6-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 396726
• 分子式: C17H15N3O3S
• 平均质量: 341.3843
• 单一同位素质量: 341.08341236
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N)Cc1cscc1
• InChI: InChI=1S/C17H15N3O3S/c18-7-13-6-14-15(19-16(13)22)1-3-20(17(14)23)8-12(9-21)5-11-2-4-24-10-11/h1-4,6,10,12,21H,5,8-9H2,(H,19,22)
• InChIKey: GCFBDLBPTUACHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[3-hydroxy-2-(3-thienylmethyl)propyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.98
• 极化表面积: 98.88 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.840569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22848424
• LogD (pH = 7.4): 0.21498315
• Log P: 0.22865985
• 摩尔折射率: 92.0392 cm^3
• 极化性: 33.6807 Å^3
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 5