2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 851988
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: n1(CC(=O)N(Cc2ccc(F)cc2)CC2OCCC2)[nH]c(=O)ccc1=O
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)Cn1[nH]c(=O)ccc1=O)CC1CCCO1
• InChI: InChI=1S/C18H20FN3O4/c19-14-5-3-13(4-6-14)10-21(11-15-2-1-9-26-15)18(25)12-22-17(24)8-7-16(23)20-22/h3-8,15H,1-2,9-12H2,(H,20,23)
• InChIKey: BEVTVBUWOQUTEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-(4-fluorobenzyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.14563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41386366
• LogD (pH = 7.4): 0.41318193
• Log P: 0.41387236
• 摩尔折射率: 92.332 cm^3
• 极化性: 34.82454 Å^3
• 极化表面积: 78.95 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: 2.4
• LOG S: -3.89
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6