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

• ChemBase编号: 558446
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1c(N2CC(CNC(=O)CCN3OCCC3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCN1CCCO1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H25N5O3/c1-19-16(23)9-14(11-18-19)20-6-3-13(12-20)10-17-15(22)4-7-21-5-2-8-24-21/h9,11,13H,2-8,10,12H2,1H3,(H,17,22)
• InChIKey: PAUWVCZIMUANJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: 3-isoxazolidin-2-yl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.698327
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6802614
• LogD (pH = 7.4): -1.680052
• Log P: -1.6800493
• 摩尔折射率: 91.4726 cm^3
• 极化性: 34.32724 Å^3
• 极化表面积: 77.48 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: -0.48
• LOG S: -2.54
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6