6-ethyl-2-oxo-N-[(2S)-oxolan-2-ylmethyl]-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 454696
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NC[C@H]1OCCC1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NC[C@@H]1CCCO1
• InChI: InChI=1S/C13H18N2O3/c1-2-10-6-9(7-12(16)15-10)13(17)14-8-11-4-3-5-18-11/h6-7,11H,2-5,8H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1
• InChIKey: LVXJGJILVSZUQB-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.938044
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.011831254
• LogD (pH = 7.4): 0.011721897
• Log P: 0.011833358
• 摩尔折射率: 69.3612 cm^3
• 极化性: 25.872047 Å^3
• 极化表面积: 67.43 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: 2
• Log P: -0.63
• LOG S: -1.8
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 4