N-[3-(cyclopentyloxy)propyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 510874
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCCCOC1CCCC1
• Canonical SMILES: CC(c1ccc(c(=O)[nH]1)C(=O)NCCCOC1CCCC1)C
• InChI: InChI=1S/C17H26N2O3/c1-12(2)15-9-8-14(17(21)19-15)16(20)18-10-5-11-22-13-6-3-4-7-13/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: OUZIWLAQUBEASZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)propyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(cyclopentyloxy)propyl]-6-isopropyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[3-(cyclopentyloxy)propyl]-6-isopropyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.694686
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4780898
• LogD (pH = 7.4): 1.4778973
• Log P: 1.4780924
• 摩尔折射率: 87.9753 cm^3
• 极化性: 33.216587 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 1.43
• LOG S: -2.66
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 7