N-(oxan-3-yl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 862406
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)NC1COCCC1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)NC1CCCOC1
• InChI: InChI=1S/C15H22N4O3/c20-14(17-12-4-3-7-22-11-12)10-19-15(21)8-13(9-16-19)18-5-1-2-6-18/h8-9,12H,1-7,10-11H2,(H,17,20)
• InChIKey: LZAHJHSKMYJIGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-3-yl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(oxan-3-yl)-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: 2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]-N-(tetrahydro-2H-pyran-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.163874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.67857057
• LogD (pH = 7.4): -0.6785704
• Log P: -0.67857033
• 摩尔折射率: 83.151 cm^3
• 极化性: 30.966816 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: -1.04
• LOG S: -1.86
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4