2-(2-hydroxyphenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 435545
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1c(N2CC(CNC(=O)Cc3c(O)cccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(Cc1ccccc1O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H22N4O3/c1-21-18(25)9-15(11-20-21)22-7-6-13(12-22)10-19-17(24)8-14-4-2-3-5-16(14)23/h2-5,9,11,13,23H,6-8,10,12H2,1H3,(H,19,24)
• InChIKey: HCXNSRBNTVNLHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-hydroxyphenyl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(2-hydroxyphenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.286186
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22064213
• LogD (pH = 7.4): 0.21514021
• Log P: 0.22071412
• 摩尔折射率: 96.1984 cm^3
• 极化性: 35.635868 Å^3
• 极化表面积: 85.24 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: -0.73
• LOG S: -1.8
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5