6-{[1-(ethoxymethyl)cyclopropyl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 862674
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC1(CC1)COCC
• Canonical SMILES: CCOCC1(CC1)Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C16H17N3O3/c1-2-22-10-16(4-5-16)9-19-6-3-13-12(15(19)21)7-11(8-17)14(20)18-13/h3,6-7H,2,4-5,9-10H2,1H3,(H,18,20)
• InChIKey: GOEYUOUAXPFKQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(ethoxymethyl)cyclopropyl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-{[1-(ethoxymethyl)cyclopropyl]methyl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-{[1-(ethoxymethyl)cyclopropyl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10177023
• LogD (pH = 7.4): -0.11527148
• Log P: -0.101594605
• 摩尔折射率: 82.2779 cm^3
• 极化性: 30.283327 Å^3
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.32
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 5