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

• ChemBase编号: 825301
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: c1(=O)cc(C(=O)N[C@@H]2c3c(CCC2)cccc3)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N[C@H]1CCCc2c1cccc2
• InChI: InChI=1S/C18H20N2O2/c1-2-20-11-10-14(12-17(20)21)18(22)19-16-9-5-7-13-6-3-4-8-15(13)16/h3-4,6,8,10-12,16H,2,5,7,9H2,1H3,(H,19,22)/t16-/m0/s1
• InChIKey: FEQFNSYHJHVPFM-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide
• 别名: 1-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: 15.395936
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1623988
• LogD (pH = 7.4): 2.1623993
• Log P: 2.1623993
• 摩尔折射率: 87.2031 cm^3
• 极化性: 32.8211 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 1.92
• LOG S: -3.0
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 3