N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 642455
• 分子式: C14H15N3O4
• 平均质量: 289.2866
• 单一同位素质量: 289.10625598
• SMILES: N1=C(C(=O)N(CC(=O)c2ccc(cc2)O)C)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N(CC(=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C14H15N3O4/c1-17(14(21)11-6-7-13(20)16-15-11)8-12(19)9-2-4-10(18)5-3-9/h2-5,18H,6-8H2,1H3,(H,16,20)
• InChIKey: KJSVUOWSHGBTFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.7291536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10382345
• LogD (pH = 7.4): -0.059205417
• Log P: 0.10636111
• 摩尔折射率: 74.6605 cm^3
• 极化性: 28.215006 Å^3
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.07
• LOG S: -1.13
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 4