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

• ChemBase编号: 319557
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: c1c(N2CC(CNC(=O)COc3ccc(Cl)cc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(COc1ccc(cc1)Cl)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H21ClN4O3/c1-22-18(25)8-15(10-21-22)23-7-6-13(11-23)9-20-17(24)12-26-16-4-2-14(19)3-5-16/h2-5,8,10,13H,6-7,9,11-12H2,1H3,(H,20,24)
• InChIKey: VKRNWDDXIRVIGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8108867
• LogD (pH = 7.4): 0.8108878
• Log P: 0.8108879
• 摩尔折射率: 100.2625 cm^3
• 极化性: 37.609657 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: 1.17
• LOG S: -2.95
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6