N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 620144
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: n1(c(=O)cccc1)CC(=O)N(Cc1ccc(F)cc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)Cn1ccccc1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O3/c1-24-12-4-11-20(13-15-6-8-16(19)9-7-15)18(23)14-21-10-3-2-5-17(21)22/h2-3,5-10H,4,11-14H2,1H3
• InChIKey: XQISNYMMALQEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-(4-fluorobenzyl)-N-(3-methoxypropyl)-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.247566
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2390901
• LogD (pH = 7.4): 1.2390901
• Log P: 1.2390901
• 摩尔折射率: 91.3801 cm^3
• 极化性: 34.009277 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.62
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 8