N-(1-carbamoylcyclopentyl)-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 791696
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: c1(C(=O)NC2(C(=O)N)CCCC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C14H19N3O3/c1-2-10-7-9(8-11(18)16-10)12(19)17-14(13(15)20)5-3-4-6-14/h7-8H,2-6H2,1H3,(H2,15,20)(H,16,18)(H,17,19)
• InChIKey: BZVNYPZVJNNDEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-2-ethyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.929968
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.15286832
• LogD (pH = 7.4): -0.15297951
• Log P: -0.15286596
• 摩尔折射率: 75.4663 cm^3
• 极化性: 28.245935 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.94
• LOG S: -1.73
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 4