N-[(2-methoxyphenyl)methyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 377799
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C18H22N4O3/c1-25-16-7-3-2-6-14(16)11-19-17(23)13-22-18(24)10-15(12-20-22)21-8-4-5-9-21/h2-3,6-7,10,12H,4-5,8-9,11,13H2,1H3,(H,19,23)
• InChIKey: WCIYAOSMFQFOOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-(2-methoxybenzyl)-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.003469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4696423
• LogD (pH = 7.4): 0.4696425
• Log P: 0.4696425
• 摩尔折射率: 95.9721 cm^3
• 极化性: 35.70498 Å^3
• 极化表面积: 74.24 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: 1
• Log P: 0.47
• LOG S: -2.1
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6