N-[3-(cyclopentyloxy)propyl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 375141
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: c1(=O)cc(C(=O)NCCCOC2CCCC2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCCCOC1CCCC1
• InChI: InChI=1S/C16H24N2O3/c1-2-18-10-8-13(12-15(18)19)16(20)17-9-5-11-21-14-6-3-4-7-14/h8,10,12,14H,2-7,9,11H2,1H3,(H,17,20)
• InChIKey: YQJCZTNJAOVFQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)propyl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[3-(cyclopentyloxy)propyl]-1-ethyl-2-oxopyridine-4-carboxamide
• 别名: N-[3-(cyclopentyloxy)propyl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.704461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8168188
• LogD (pH = 7.4): 0.8168193
• Log P: 0.81681937
• 摩尔折射率: 82.7308 cm^3
• 极化性: 31.378796 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.05
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 7