3-(3-hydroxy-1,2-oxazol-5-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide

• ChemBase编号: 433956
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: c1c(N2CC(CNC(=O)CCc3cc(no3)O)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCc1onc(c1)O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H21N5O4/c1-20-16(24)6-12(9-18-20)21-5-4-11(10-21)8-17-14(22)3-2-13-7-15(23)19-25-13/h6-7,9,11H,2-5,8,10H2,1H3,(H,17,22)(H,19,23)
• InChIKey: DWISTMUSXDZGSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide
• 别名: 3-(3-hydroxyisoxazol-5-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: 5.9695086
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.73689556
• LogD (pH = 7.4): -1.9474156
• Log P: -0.6116206
• 摩尔折射率: 92.5864 cm^3
• 极化性: 33.57236 Å^3
• 极化表面积: 111.27 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: 6
• 质子供体: 2
• Log P: -1.07
• LOG S: -2.13
• 极化表面积: 113.49 Å^2
• 可自由旋转的化学键: 6