2-(azepan-1-yl)-N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]acetamide

• ChemBase编号: 483736
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)CN1CCCCCC1
• Canonical SMILES: O=C(CN1CCCCCC1)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C14H22N4O3/c19-12-5-6-14(21)18(16-12)10-7-15-13(20)11-17-8-3-1-2-4-9-17/h5-6H,1-4,7-11H2,(H,15,20)(H,16,19)
• InChIKey: WIBVBWRELNQTIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]acetamide
• 别名: 2-azepan-1-yl-N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.670457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4515243
• LogD (pH = 7.4): -1.6781216
• Log P: -0.78198844
• 摩尔折射率: 79.1137 cm^3
• 极化性: 30.02296 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.66
• LOG S: -2.77
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5