2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[2-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 655751
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: C(=O)(c1n(ccc1)C)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C15H17N3O3/c1-11(21-12-5-3-7-16-10-12)9-17-15(20)14(19)13-6-4-8-18(13)2/h3-8,10-11H,9H2,1-2H3,(H,17,20)
• InChIKey: UBQPQTXNTNACKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[2-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-(1-methylpyrrol-2-yl)-2-oxo-N-[2-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[2-(pyridin-3-yloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.067839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9059126
• LogD (pH = 7.4): 0.97278494
• Log P: 0.97373444
• 摩尔折射率: 77.3217 cm^3
• 极化性: 29.663286 Å^3
• 极化表面积: 73.22 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: 0.47
• LOG S: -1.7
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6