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

• ChemBase编号: 716279
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1c(N2CC(CNC(=O)Cc3ccc(cc3)OCC)CC2)cnn(c1=O)C
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H26N4O3/c1-3-27-18-6-4-15(5-7-18)10-19(25)21-12-16-8-9-24(14-16)17-11-20(26)23(2)22-13-17/h4-7,11,13,16H,3,8-10,12,14H2,1-2H3,(H,21,25)
• InChIKey: GAZAEJWQZOKWGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.569127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7234146
• LogD (pH = 7.4): 0.7234161
• Log P: 0.72341615
• 摩尔折射率: 105.4293 cm^3
• 极化性: 39.37882 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.29
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7