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

• ChemBase编号: 465989
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c26-18(13-25-19(27)10-17(12-22-25)24-8-4-5-9-24)21-11-16-14-28-20(23-16)15-6-2-1-3-7-15/h1-3,6-7,10,12,14H,4-5,8-9,11,13H2,(H,21,26)
• InChIKey: ZSLQZMBJVXRXJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]acetamide
• 别名: 2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.3427515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6754463
• LogD (pH = 7.4): 0.6754468
• Log P: 0.6754473
• 摩尔折射率: 114.7977 cm^3
• 极化性: 39.441113 Å^3
• 极化表面积: 91.04 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: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.37
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6