2,6-dihydroxy-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]benzamide

• ChemBase编号: 660885
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: N1=C(CCC(=O)N1CCNC(=O)c1c(O)cccc1O)c1ccccc1
• Canonical SMILES: O=C1CCC(=NN1CCNC(=O)c1c(O)cccc1O)c1ccccc1
• InChI: InChI=1S/C19H19N3O4/c23-15-7-4-8-16(24)18(15)19(26)20-11-12-22-17(25)10-9-14(21-22)13-5-2-1-3-6-13/h1-8,23-24H,9-12H2,(H,20,26)
• InChIKey: OKKSCPYJUVQXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]benzamide
• IUPAC传统名: 2,6-dihydroxy-N-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]benzamide
• 别名: 2,6-dihydroxy-N-[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.041126
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.793643
• LogD (pH = 7.4): 2.7053616
• Log P: 2.7948966
• 摩尔折射率: 96.556 cm^3
• 极化性: 36.242023 Å^3
• 极化表面积: 102.23 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: 5
• 质子供体: 3
• Log P: 1.45
• LOG S: -2.44
• 极化表面积: 102.23 Å^2
• 可自由旋转的化学键: 5