6-[2-(morpholin-4-yl)butyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 391465
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC(N1CCOCC1)CC
• Canonical SMILES: CCC(N1CCOCC1)Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C17H20N4O3/c1-2-13(20-5-7-24-8-6-20)11-21-4-3-15-14(17(21)23)9-12(10-18)16(22)19-15/h3-4,9,13H,2,5-8,11H2,1H3,(H,19,22)
• InChIKey: CVXXDINWKMHIFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(morpholin-4-yl)butyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[2-(morpholin-4-yl)butyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-(2-morpholin-4-ylbutyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.84445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.55536
• LogD (pH = 7.4): -0.35019735
• Log P: -0.24009454
• 摩尔折射率: 90.6997 cm^3
• 极化性: 33.64593 Å^3
• 极化表面积: 85.67 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: 5
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.31
• 极化表面积: 91.12 Å^2
• 可自由旋转的化学键: 4