6-ethyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 698838
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: c1(C(=O)N[C@@H]2c3c(CCC2)cccc3)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N[C@H]1CCCc2c1cccc2
• InChI: InChI=1S/C18H20N2O2/c1-2-14-10-13(11-17(21)19-14)18(22)20-16-9-5-7-12-6-3-4-8-15(12)16/h3-4,6,8,10-11,16H,2,5,7,9H2,1H3,(H,19,21)(H,20,22)/t16-/m0/s1
• InChIKey: KJPTUSCFLPPDQX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-6-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938028
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3065083
• LogD (pH = 7.4): 2.3063989
• Log P: 2.3065104
• 摩尔折射率: 87.9009 cm^3
• 极化性: 32.8211 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.21
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3