5-(2-benzylmorpholine-4-carbonyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 609773
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(C(=O)N2CC(OCC2)Cc2ccccc2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCOC(C1)Cc1ccccc1
• InChI: InChI=1S/C19H19N3O3/c1-13-17(10-15(11-20)18(23)21-13)19(24)22-7-8-25-16(12-22)9-14-5-3-2-4-6-14/h2-6,10,16H,7-9,12H2,1H3,(H,21,23)
• InChIKey: TXDDAKQVUXYOCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-benzylmorpholine-4-carbonyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-(2-benzylmorpholine-4-carbonyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-[(2-benzyl-4-morpholinyl)carbonyl]-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.875168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94480455
• LogD (pH = 7.4): 0.4627896
• Log P: 0.96065754
• 摩尔折射率: 94.6451 cm^3
• 极化性: 35.293472 Å^3
• 极化表面积: 82.43 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: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.26
• 极化表面积: 86.19 Å^2
• 可自由旋转的化学键: 3