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

• ChemBase编号: 366645
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C16H18N4O4/c1-2-13(21)18-12-5-3-4-11(10-12)16(24)17-8-9-20-15(23)7-6-14(22)19-20/h3-7,10H,2,8-9H2,1H3,(H,17,24)(H,18,21)(H,19,22)
• InChIKey: LROHSDCJMFWWBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.314692
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.17600714
• LogD (pH = 7.4): -0.17646906
• Log P: -0.17600109
• 摩尔折射率: 89.1021 cm^3
• 极化性: 32.464638 Å^3
• 极化表面积: 107.61 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: 4
• 质子供体: 3
• Log P: 0.95
• LOG S: -2.42
• 极化表面积: 113.06 Å^2
• 可自由旋转的化学键: 6