6-ethyl-2-oxo-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 726948
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCC1(CC1)COc1ccccc1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C19H22N2O3/c1-2-15-10-14(11-17(22)21-15)18(23)20-12-19(8-9-19)13-24-16-6-4-3-5-7-16/h3-7,10-11H,2,8-9,12-13H2,1H3,(H,20,23)(H,21,22)
• InChIKey: QGVMEELRHYAGCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-oxo-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-6-oxo-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-2-oxo-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.9380455
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8052003
• LogD (pH = 7.4): 1.8050915
• Log P: 1.805203
• 摩尔折射率: 93.4812 cm^3
• 极化性: 35.423386 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: 1.83
• LOG S: -3.14
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 7