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

• ChemBase编号: 630054
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCCCCN1CCOCC1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCCCCN1CCOCC1
• InChI: InChI=1S/C18H22N4O3/c19-13-14-12-15-16(20-17(14)23)4-7-22(18(15)24)6-3-1-2-5-21-8-10-25-11-9-21/h4,7,12H,1-3,5-6,8-11H2,(H,20,23)
• InChIKey: KPOIHEBIXGVFCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8725195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3595746
• LogD (pH = 7.4): -0.6612508
• Log P: -0.39155683
• 摩尔折射率: 95.8679 cm^3
• 极化性: 35.480263 Å^3
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.3
• 极化表面积: 91.12 Å^2
• 可自由旋转的化学键: 6