N-[1-(methoxymethyl)cyclopentyl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 743278
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: n1(c(=O)cccc1)CC(=O)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)Cn1ccccc1=O
• InChI: InChI=1S/C14H20N2O3/c1-19-11-14(7-3-4-8-14)15-12(17)10-16-9-5-2-6-13(16)18/h2,5-6,9H,3-4,7-8,10-11H2,1H3,(H,15,17)
• InChIKey: DZZHPZMEOLPPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-[1-(methoxymethyl)cyclopentyl]-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-[1-(methoxymethyl)cyclopentyl]-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.693048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3667498
• LogD (pH = 7.4): 0.3667496
• Log P: 0.3667498
• 摩尔折射率: 73.0918 cm^3
• 极化性: 27.706339 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.31
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5