N-{4-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)acetamido]-2-methoxyphenyl}butanamide

• ChemBase编号: 616038
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: n1([nH]c(=O)ccc1=O)CC(=O)Nc1cc(c(NC(=O)CCC)cc1)OC
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1OC)NC(=O)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C17H20N4O5/c1-3-4-14(22)19-12-6-5-11(9-13(12)26-2)18-16(24)10-21-17(25)8-7-15(23)20-21/h5-9H,3-4,10H2,1-2H3,(H,18,24)(H,19,22)(H,20,23)
• InChIKey: DZHDWDAOBDAMJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)acetamido]-2-methoxyphenyl}butanamide
• IUPAC传统名: N-{4-[2-(3,6-dioxo-2H-pyridazin-1-yl)acetamido]-2-methoxyphenyl}butanamide
• 别名: N-(4-{[(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)acetyl]amino}-2-methoxyphenyl)butanamide

理论计算性质

JChem

• Acid pKa: 10.060384
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.14713368
• LogD (pH = 7.4): 0.1463025
• Log P: 0.14714429
• 摩尔折射率: 96.4641 cm^3
• 极化性: 35.21104 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.68
• LOG S: -2.41
• 极化表面积: 122.29 Å^2
• 可自由旋转的化学键: 7