6-methyl-1-{3-[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]propyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 663880
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1nn(cc1C1COCC1)CCCn1c(=O)cccc1C
• Canonical SMILES: Cc1cccc(=O)n1CCCn1nnc(c1)C1COCC1
• InChI: InChI=1S/C15H20N4O2/c1-12-4-2-5-15(20)19(12)8-3-7-18-10-14(16-17-18)13-6-9-21-11-13/h2,4-5,10,13H,3,6-9,11H2,1H3
• InChIKey: SIGTWKMLBLFHEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{3-[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]propyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-{3-[4-(oxolan-3-yl)-1,2,3-triazol-1-yl]propyl}pyridin-2-one
• 别名: 6-methyl-1-{3-[4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-1-yl]propyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61498684
• LogD (pH = 7.4): 0.61499023
• Log P: 0.61499023
• 摩尔折射率: 93.5631 cm^3
• 极化性: 30.103722 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.01
• LOG S: -2.6
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 5